Consensus flow list

Identity

Type
NeutralMolecule
CAS
54686-97-4
EC
402-950-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 1-(2,6-bis(4-tolyl)-1,3-dioxano(5,4-d)-1,3-dioxan-4-yl)ethane-1,2-diol

This substance carries 6 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string CRAARMYOONZHLZ-CIAFKFPVSA-N, CTPBWPYKMGMLGS-VUDRSTGDSA-N, HDUNAIVOFOKALD-RLCYQCIGSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C22H26O6/c1-13-3-7-15(8-4-13)11-17(23)19(25)21(27)22(28)20(26)18(24)12-16-9-5-14(2)6-10-16/h3-12,19-28H,1-2H3/b17-11-,18-12-/t19-,20+,21-,22-/m1/s1, InChI=1S/C22H26O6/c1-13-3-7-15(8-4-13)21-25-11-17(27-21)19(23)20(24)18-12-26-22(28-18)16-9-5-14(2)6-10-16/h3-10,17-24H,11-12H2,1-2H3/t17-,18+,19-,20-,21?,22?/m1/s1, InChI=1S/C22H28O6/c1-15-3-7-17(8-4-15)12-27-14-20(22(26)21(25)19(24)11-23)28-13-18-9-5-16(2)6-10-18/h3-10,12-13,19-26H,11,14H2,1-2H3/t19-,20+,21-,22-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC1=CC=C(C=C1)/C=C(\O)/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)/C(=C/C2=CC=C(C=C2)C)/O, CC1=CC=C(C=C1)C2OC[C@@H](O2)[C@H]([C@@H]([C@@H]3COC(O3)C4=CC=C(C=C4)C)O)O, CC1=CC=C(C=C1)[CH-]O[C@@H](C[O+]=CC2=CC=C(C=C2)C)[C@H]([C@@H]([C@@H](CO)O)O)O
IUPAC name chemrof:IUPAC_name (1S,2S)-1-[(4R)-2-(4-methylphenyl)-1,3-dioxolan-4-yl]-2-[(4S)-2-(4-methylphenyl)-1,3-dioxolan-4-yl]ethane-1,2-diol, (1S,2S)-1-[(4R)-2-(p-tolyl)-1,3-dioxolan-4-yl]-2-[(4S)-2-(p-tolyl)-1,3-dioxolan-4-yl]ethane-1,2-diol, (1Z,3S,4S,5S,6R,7Z)-1,8-bis(4-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol, (1Z,3S,4S,5S,6R,7Z)-1,8-bis(p-tolyl)octa-1,7-diene-2,3,4,5,6,7-hexol, (4-methylbenzylidene)-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(p-tolylmethoxy)hexyl]oxonium, (4-methylphenyl)methylidene-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(4-methylphenyl)methoxy]hexyl]oxidanium, (4-methylphenyl)methylidene-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(4-methylphenyl)methoxy]hexyl]oxonium, [(2S,3S,4R,5R)-2-[(4-methylphenyl)methoxy]-3,4,5,6-tetrakis(oxidanyl)hexyl]-[(4-methylphenyl)methylidene]oxidanium, p-tolylmethylene-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(p-tolylmethoxy)hexyl]oxonium
Molecular formula chemrof:molecular_formula C22H26O6, C22H28O6
SMILES string chemrof:smiles_string Cc1ccc(C=C(O)C(O)C(O)C(O)C(O)C(O)=Cc2ccc(C)cc2)cc1, Cc1ccc(C2OCC(C(O)C(O)C3COC(c4ccc(C)cc4)O3)O2)cc1, Cc1ccc(C=[O+]CC(O[CH-]c2ccc(C)cc2)C(O)C(O)C(O)CO)cc1

Known URLs

7

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=54686-97-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.121.860 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8BW8T2H5TX enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11069095 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/131676188 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/44600492 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27270154 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
b3cffdc2-8254-4376-8d9f-90df3bee8446 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
7140b0c2-c286-4937-ae9d-271068b6241a Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
b02428c8-5441-4ea7-b203-c27ff2ff39ad Environmental → Air → Indoor EF 3.1 kg 4
ce05c14f-16e7-4b6f-9a2a-fd72b510199a Environmental → Air → Long-term EF 3.1 kg 0
809446ef-6014-476d-a4a4-e2584b9d1986 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
e846668d-1eb0-4561-9fac-cf486802d53b Environmental → Air → Unknown EF 3.1 kg 4
7d48a28c-1de9-4bb7-8118-540a0fa90376 Environmental → Ground → Agricultural EF 3.1 kg 4
a05b20c9-2bbc-4f80-9951-389bd73a3ebc Environmental → Ground → Non-agricultural EF 3.1 kg 4
88ebb7c7-324d-4fbe-b248-a697e1dbd1ef Environmental → Ground → Unknown EF 3.1 kg 4
e56c89b8-d73e-46da-97c3-0fa3874dcc56 Environmental → Water → Long-term EF 3.1 kg 0
5c74af50-1dc2-4c7f-8454-c7f164348d87 Environmental → Water → Ocean EF 3.1 kg 4
5665fc3c-d77e-4cec-a25f-f74da3452858 Environmental → Water → Surface water EF 3.1 kg 4
9d475163-7e50-4ab3-8281-ab42a921bc45 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-4b91d2eb24a913e7",
  "prefLabel": [
    {
      "@value": "1-(2,6-bis(4-tolyl)-1,3-dioxano(5,4-d)-1,3-dioxan-4-yl)ethane-1,2-diol",
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  ],
  "altLabel": [
    {
      "@value": "Bis(p-methylbenzylidene)sorbitol",
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    },
    {
      "@value": "Bis-O-[(4-methylphenyl)methylene]-D-glucitol",
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      }
    },
    {
      "@value": "D-Glucitol, bis-O-[(4-methylphenyl)methylene]-",
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    },
    {
      "@value": "Di-p-tolylidenesorbitol",
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  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C22H26O6",
        "C22H28O6"
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          ]
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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        "HDUNAIVOFOKALD-RLCYQCIGSA-N": [
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      "rdfs:label": "InChIKey",
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "Cc1ccc(C=C(O)C(O)C(O)C(O)C(O)C(O)=Cc2ccc(C)cc2)cc1",
        "Cc1ccc(C2OCC(C(O)C(O)C3COC(c4ccc(C)cc4)O3)O2)cc1",
        "Cc1ccc(C=[O+]CC(O[CH-]c2ccc(C)cc2)C(O)C(O)C(O)CO)cc1"
      ],
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        "CC1=CC=C(C=C1)/C=C(\\O)/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)/C(=C/C2=CC=C(C=C2)C)/O": [
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        "CC1=CC=C(C=C1)[CH-]OC(C[O+]=CC2=CC=C(C=C2)C)C(C(C(CO)O)O)O": [
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        "CC1=CC=C(C=C1)[CH-]O[C@@H](C[O+]=CC2=CC=C(C=C2)C)[C@H]([C@@H]([C@@H](CO)O)O)O": [
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      },
      "rdfs:label": "SMILES",
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        {
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        },
        {
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            "CC1=CC=C(C=C1)C2OC[C@@H](O2)[C@H]([C@@H]([C@@H]3COC(O3)C4=CC=C(C=C4)C)O)O",
            "CC1=CC=C(C=C1)[CH-]O[C@@H](C[O+]=CC2=CC=C(C=C2)C)[C@H]([C@@H]([C@@H](CO)O)O)O"
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    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C22H26O6/c1-13-3-7-15(8-4-13)11-17(23)19(25)21(27)22(28)20(26)18(24)12-16-9-5-14(2)6-10-16/h3-12,19-28H,1-2H3/b17-11-,18-12-/t19-,20+,21-,22-/m1/s1",
        "InChI=1S/C22H26O6/c1-13-3-7-15(8-4-13)21-25-11-17(27-21)19(23)20(24)18-12-26-22(28-18)16-9-5-14(2)6-10-16/h3-10,17-24H,11-12H2,1-2H3/t17-,18+,19-,20-,21?,22?/m1/s1",
        "InChI=1S/C22H28O6/c1-15-3-7-17(8-4-15)12-27-14-20(22(26)21(25)19(24)11-23)28-13-18-9-5-16(2)6-10-18/h3-10,12-13,19-26H,11,14H2,1-2H3/t19-,20+,21-,22-/m1/s1"
      ],
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        "InChI=1S/C22H26O6/c1-13-3-7-15(8-4-13)11-17(23)19(25)21(27)22(28)20(26)18(24)12-16-9-5-14(2)6-10-16/h3-12,19-28H,1-2H3/b17-11-,18-12-/t19-,20+,21-,22-/m1/s1": [
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        ],
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      "rdfs:label": "InChI",
      "provenance": [
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "(1S,2S)-1-[(4R)-2-(4-methylphenyl)-1,3-dioxolan-4-yl]-2-[(4S)-2-(4-methylphenyl)-1,3-dioxolan-4-yl]ethane-1,2-diol",
        "(1S,2S)-1-[(4R)-2-(p-tolyl)-1,3-dioxolan-4-yl]-2-[(4S)-2-(p-tolyl)-1,3-dioxolan-4-yl]ethane-1,2-diol",
        "(1Z,3S,4S,5S,6R,7Z)-1,8-bis(4-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol",
        "(1Z,3S,4S,5S,6R,7Z)-1,8-bis(p-tolyl)octa-1,7-diene-2,3,4,5,6,7-hexol",
        "(4-methylbenzylidene)-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(p-tolylmethoxy)hexyl]oxonium",
        "(4-methylphenyl)methylidene-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(4-methylphenyl)methoxy]hexyl]oxidanium",
        "(4-methylphenyl)methylidene-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(4-methylphenyl)methoxy]hexyl]oxonium",
        "[(2S,3S,4R,5R)-2-[(4-methylphenyl)methoxy]-3,4,5,6-tetrakis(oxidanyl)hexyl]-[(4-methylphenyl)methylidene]oxidanium",
        "p-tolylmethylene-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(p-tolylmethoxy)hexyl]oxonium"
      ],
      "attested_by": {
        "(1S,2S)-1-[(4R)-2-(4-methylphenyl)-1,3-dioxolan-4-yl]-2-[(4S)-2-(4-methylphenyl)-1,3-dioxolan-4-yl]ethane-1,2-diol": [
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        ],
        "(1S,2S)-1-[(4R)-2-(p-tolyl)-1,3-dioxolan-4-yl]-2-[(4S)-2-(p-tolyl)-1,3-dioxolan-4-yl]ethane-1,2-diol": [
          "enrich_references.pubchem_semantic"
        ],
        "(1Z,3S,4S,5S,6R,7Z)-1,8-bis(4-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol": [
          "enrich_references.pubchem_semantic"
        ],
        "(1Z,3S,4S,5S,6R,7Z)-1,8-bis(p-tolyl)octa-1,7-diene-2,3,4,5,6,7-hexol": [
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        "(4-methylbenzylidene)-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(p-tolylmethoxy)hexyl]oxonium": [
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        ],
        "(4-methylphenyl)methylidene-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(4-methylphenyl)methoxy]hexyl]oxidanium": [
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        ],
        "(4-methylphenyl)methylidene-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-[(4-methylphenyl)methoxy]hexyl]oxonium": [
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