Consensus flow list

(1r, 4r, 5s) 4-hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one

fo-eaf4bd8086a7a2a0

Identity

Type
NeutralMolecule
CAS
73611-02-6
EC
619-753-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for (1r, 4r, 5s) 4-hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QHAPONCMFJQXEN-MROZADKFSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H10O3/c1-7(2)3-4(7)6(9)10-5(3)8/h3-5,8H,1-2H3/t3-,4+,5-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC1(C)[C@H]2[C@H](O)OC(=O)[C@H]21
IUPAC name chemrof:IUPAC_name (1r, 4r, 5s) 4-hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
Molecular formula chemrof:molecular_formula C7H10O3
Molecular mass chemrof:molecular_mass 142.154
Monoisotopic mass chemrof:monoisotopic_mass 142.062994
SMILES string chemrof:smiles_string CC1(C)C2C(=O)OC(O)C21

Known URLs

6

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=73611-02-6 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.125.764 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID10448691 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J653.238A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10931532 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q82267799 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
ce1a078a-c979-4ffb-ae36-d215bbf6f303 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
e5d97f8e-22e6-4126-bc0e-b6bbc3fcb18d Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
132d23c4-ea32-4a41-957b-8f9df3b2f696 Environmental → Air → Indoor EF 3.1 kg 4
cea56718-04f9-43a8-b85c-e54d9b7b4531 Environmental → Air → Long-term EF 3.1 kg 0
ea88c4f0-ec4a-450e-a48c-cdc36e4d48b2 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
32d86ebb-148d-4452-bf43-2421934ee851 Environmental → Air → Unknown EF 3.1 kg 4
8e770827-e405-4419-b7d5-dc9188b74d62 Environmental → Ground → Agricultural EF 3.1 kg 4
4f012de3-ec67-4317-a84b-e0ea8a396290 Environmental → Ground → Non-agricultural EF 3.1 kg 4
54dc185a-02a1-473d-99f7-c5748f1c0755 Environmental → Ground → Unknown EF 3.1 kg 4
f1b538b6-2e38-4862-b8c4-21c419d352ce Environmental → Water → Long-term EF 3.1 kg 0
19df31a0-a710-49b8-b633-b58ec8e9e1b2 Environmental → Water → Ocean EF 3.1 kg 4
e8e43f33-613e-4a39-a69c-cc0b0e4baa81 Environmental → Water → Surface water EF 3.1 kg 4
677d943b-5b83-4fd2-a591-a2d6cad8452d Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-eaf4bd8086a7a2a0",
  "prefLabel": [
    {
      "@value": "(1r, 4r, 5s) 4-hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(-)-1R-cis-Caronaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:73611-02-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=73611-02-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(-)-Biocartol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:73611-02-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=73611-02-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(-)-Caronaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:73611-02-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=73611-02-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(1R,4R,5S)-4-Hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:73611-02-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=73611-02-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Oxabicyclo[3.1.0]hexan-2-one, 4-hydroxy-6,6-dimethyl-, (1R,4R,5S)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:73611-02-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=73611-02-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Oxabicyclo[3.1.0]hexan-2-one, 4-hydroxy-6,6-dimethyl-, [1R-(1α,4α,5α)]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:73611-02-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=73611-02-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H10O3"
      ],
      "attested_by": {
        "C7H10O3": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:10931532"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(C)[C@H]2[C@H](O)OC(=O)[C@H]21"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "QHAPONCMFJQXEN-MROZADKFSA-N"
      ],
      "attested_by": {
        "QHAPONCMFJQXEN-MROZADKFSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:10931532"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(C)[C@H]2[C@H](O)OC(=O)[C@H]21"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC1(C)C2C(=O)OC(O)C21"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(1r, 4r, 5s) 4-hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(C)[C@H]2[C@H](O)OC(=O)[C@H]21"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(C)[C@H]2[C@H](O)OC(=O)[C@H]21"
          ],
          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
        }
      ],
      "attested_by": {
        "CC1(C)[C@H]2[C@H](O)OC(=O)[C@H]21": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H10O3/c1-7(2)3-4(7)6(9)10-5(3)8/h3-5,8H,1-2H3/t3-,4+,5-/m1/s1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(1r, 4r, 5s) 4-hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(C)[C@H]2[C@H](O)OC(=O)[C@H]21"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H10O3/c1-7(2)3-4(7)6(9)10-5(3)8/h3-5,8H,1-2H3/t3-,4+,5-/m1/s1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "(1r, 4r, 5s) 4-hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "(1r, 4r, 5s) 4-hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one"
        ]
      },
      "attested_by": {
        "(1r, 4r, 5s) 4-hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        142.154
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(C2C1C(=O)OC2O)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(C)[C@H]2[C@H](O)OC(=O)[C@H]21"
          ]
        }
      ],
      "attested_by": {
        "142.154": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        142.062994
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(C2C1C(=O)OC2O)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(C)[C@H]2[C@H](O)OC(=O)[C@H]21"
          ]
        }
      ],
      "attested_by": {
        "142.062994": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/isomeric_smiles_string": {
      "rdfs:label": "isomeric smiles string",
      "@value": [
        "CC1(C)[C@H]2[C@H](O)OC(=O)[C@H]21"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(1r, 4r, 5s) 4-hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(C)[C@H]2[C@H](O)OC(=O)[C@H]21"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:wasDerivedFrom": "smiles_string"
        }
      ]
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J653.238A",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10931532;CAS:73611-02-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[73611-02-6]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.125.764",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10931532;CAS:73611-02-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[73611-02-6]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=73611-02-6",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10931532;CAS:73611-02-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[73611-02-6]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID10448691",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10931532;CAS:73611-02-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[73611-02-6]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/10931532",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10931532;CAS:73611-02-6"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[73611-02-6]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q82267799",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10931532;CAS:73611-02-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[73611-02-6]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "132d23c4-ea32-4a41-957b-8f9df3b2f696",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "73611-02-6"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=73611-02-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=73611-02-6"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "619-753-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=619-753-7"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.