Tert-butyl {(1s,3s)-3-{(s)- Hydroxy[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-4-methyl-1-[ (2s,4s)-5-oxo-4-(propan-2-yl)tetrahydrofuran-2-yl ]pentyl}carbamate

1,1-Dimethylethyl N-[(1S,3S)-3-[hydroxy[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]carbamate
Carbamic acid, N-[(1S,3S)-3-[hydroxy[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]-, 1,1-dimethylethyl ester

Property	Value
InChI2D key string chemrof:inchi2d_key_string	LNEJMHYXEHINSY-KTEHOTQVSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C30H49NO8/c1-18(2)21(27(32)20-11-12-24(36-9)26(15-20)37-14-10-13-35-8)16-23(31-29(34)39-30(5,6)7)25-17-22(19(3)4)28(33)38-25/h11-12,15,18-19,21-23,25,27,32H,10,13-14,16-17H2,1-9H3,(H,31,34)/t21-,22-,23-,25-,27?/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string	COCCCOc1cc(C(O)[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC
IUPAC name chemrof:IUPAC_name	1,1-Dimethylethyl N-[(1S,3S)-3-[hydroxy[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]carbamate
Molecular formula chemrof:molecular_formula	C30H49NO8
Molecular mass chemrof:molecular_mass	551.721
Monoisotopic mass chemrof:monoisotopic_mass	551.345818
SMILES string chemrof:smiles_string	COCCCOc1cc(C(O)C(CC(NC(=O)OC(C)(C)C)C2CC(C(C)C)C(=O)O2)C(C)C)ccc1OC

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=934841-33-5	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.122.525	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID701036611	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/59426811	enrich_references.pubchem_compound

Flow	Context	Source	Unit	CFs
bf71c309-f5f2-4cef-a696-96c63ff7b3dc	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
1c036083-30fc-4ef3-bf3b-dcde32562ebf	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
2adf3057-5287-4a61-b9df-4c820419e36c	Environmental → Air → Indoor	EF 3.1	kg	2
aaf41ecc-6fb8-41c1-a0ff-5becbbf952c7	Environmental → Air → Long-term	EF 3.1	kg	0
ee184caa-7bd1-40ef-8972-f758138b6b3f	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
36b16b52-65f3-4629-941d-eb560b28d076	Environmental → Air → Unknown	EF 3.1	kg	2
d3003a08-a894-46bf-82a2-84cf3ca74d7e	Environmental → Ground → Agricultural	EF 3.1	kg	2
b6e84ea7-00d5-441e-89d8-e9fb88391e95	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
cc9ae978-a6bf-4d83-9dd4-c0c29bf35be1	Environmental → Ground → Unknown	EF 3.1	kg	2
cfe27a4b-9e96-4367-864f-0aa3b4a0fc8a	Environmental → Water → Long-term	EF 3.1	kg	0
d3e38df9-07a5-419b-ab9d-4cbe1f693b90	Environmental → Water → Ocean	EF 3.1	kg	2
4f7eb59a-4e3f-4814-bfd3-12a754eea031	Environmental → Water → Surface water	EF 3.1	kg	2
1540a79e-db04-42ea-9ca5-344452aa5a6d	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (56 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-29226426d915e5a2",
  "prefLabel": [
    {
      "@value": "Tert-butyl {(1s,3s)-3-{(s)- Hydroxy[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-4-methyl-1-[ (2s,4s)-5-oxo-4-(propan-2-yl)tetrahydrofuran-2-yl ]pentyl}carbamate",
      "@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": "1,1-Dimethylethyl N-[(1S,3S)-3-[hydroxy[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]carbamate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:934841-33-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=934841-33-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Carbamic acid, N-[(1S,3S)-3-[hydroxy[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]-, 1,1-dimethylethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:934841-33-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=934841-33-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C30H49NO8"
      ],
      "attested_by": {
        "C30H49NO8": [
          "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:59426811"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COCCCOc1cc(C(O)[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "LNEJMHYXEHINSY-KTEHOTQVSA-N"
      ],
      "attested_by": {
        "LNEJMHYXEHINSY-KTEHOTQVSA-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:59426811"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COCCCOc1cc(C(O)[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COCCCOc1cc(C(O)C(CC(NC(=O)OC(C)(C)C)C2CC(C(C)C)C(=O)O2)C(C)C)ccc1OC"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,1-Dimethylethyl N-[(1S,3S)-3-[hydroxy[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]carbamate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COCCCOc1cc(C(O)[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COCCCOc1cc(C(O)[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC"
          ],
          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
        }
      ],
      "attested_by": {
        "COCCCOc1cc(C(O)[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C30H49NO8/c1-18(2)21(27(32)20-11-12-24(36-9)26(15-20)37-14-10-13-35-8)16-23(31-29(34)39-30(5,6)7)25-17-22(19(3)4)28(33)38-25/h11-12,15,18-19,21-23,25,27,32H,10,13-14,16-17H2,1-9H3,(H,31,34)/t21-,22-,23-,25-,27?/m0/s1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,1-Dimethylethyl N-[(1S,3S)-3-[hydroxy[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]carbamate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COCCCOc1cc(C(O)[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C30H49NO8/c1-18(2)21(27(32)20-11-12-24(36-9)26(15-20)37-14-10-13-35-8)16-23(31-29(34)39-30(5,6)7)25-17-22(19(3)4)28(33)38-25/h11-12,15,18-19,21-23,25,27,32H,10,13-14,16-17H2,1-9H3,(H,31,34)/t21-,22-,23-,25-,27?/m0/s1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1,1-Dimethylethyl N-[(1S,3S)-3-[hydroxy[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]carbamate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1,1-Dimethylethyl N-[(1S,3S)-3-[hydroxy[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]carbamate"
        ]
      },
      "attested_by": {
        "1,1-Dimethylethyl N-[(1S,3S)-3-[hydroxy[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]carbamate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        551.721
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)C1CC(OC1=O)C(CC(C(C)C)C(C2=CC(=C(C=C2)OC)OCCCOC)O)NC(=O)OC(C)(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COCCCOc1cc(C(O)[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC"
          ]
        }
      ],
      "attested_by": {
        "551.721": [
          "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": [
        551.345818
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)C1CC(OC1=O)C(CC(C(C)C)C(C2=CC(=C(C=C2)OC)OCCCOC)O)NC(=O)OC(C)(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COCCCOc1cc(C(O)[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC"
          ]
        }
      ],
      "attested_by": {
        "551.345818": [
          "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": [
        "COCCCOc1cc(C(O)[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,1-Dimethylethyl N-[(1S,3S)-3-[hydroxy[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]carbamate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COCCCOc1cc(C(O)[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1OC"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:wasDerivedFrom": "smiles_string"
        }
      ]
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.122.525",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:59426811;CAS:934841-33-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[934841-33-5]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=934841-33-5",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:59426811;CAS:934841-33-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[934841-33-5]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID701036611",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:59426811;CAS:934841-33-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[934841-33-5]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/59426811",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:59426811;CAS:934841-33-5"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[934841-33-5]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1540a79e-db04-42ea-9ca5-344452aa5a6d",
    "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": [
        "934841-33-5"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=934841-33-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=934841-33-5"
        }
      ],
      "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": [
        "700-317-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=700-317-0"
      ],
      "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"
  ]
}

Tert-butyl {(1s,3s)-3-{(s)- Hydroxy[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-4-methyl-1-[ (2s,4s)-5-oxo-4-(propan-2-yl)tetrahydrofuran-2-yl ]pentyl}carbamate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard