trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C27H38O4 — CID 177436267

IUPACtrans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CC#CC(C)(O)CO)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H38O4/c1-18(7-5-13-26(3,31)17-28)23-11-12-24-20(8-6-14-27(23,24)4)9-10-21-15-22(29)16-25(30)19(21)2/h9-11,18,22,24-25,28-31H,2,6-8,12,14-17H2,1,3-4H3/b20-9+,21-10-/t18-,22-,24+,25+,26?,27-/m1/s1
InChIKeyFWQQIUGGZATNRP-SYKGGAEBSA-N
MW426.60 g/mol
LogP3.82
Rot. Bonds4

About trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 177436267) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID177436267
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CC#CC(C)(O)CO)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H38O4/c1-18(7-5-13-26(3,31)17-28)23-11-12-24-20(8-6-14-27(23,24)4)9-10-21-15-22(29)16-25(30)19(21)2/h9-11,18,22,24-25,28-31H,2,6-8,12,14-17H2,1,3-4H3/b20-9+,21-10-/t18-,22-,24+,25+,26?,27-/m1/s1
InChIKeyFWQQIUGGZATNRP-SYKGGAEBSA-N
XLogP3.82
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,3S,5Z)-5-[(2Z)-2-[(3aS,7aS)-1-[(2S)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 177437127
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59887784
(6R)-6-[(4E,7aS)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]-2-methylhept-3-yn-2-ol
CID 143290284
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10320398
3-[2-[(7aS)-7a-methyl-1-[(2R)-6-methylhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-2-methylidenecyclohexan-1-ol
CID 173317542
(7E)-3-(6,6-dimethylhept-4-yn-2-yl)-7-[(2Z)-2-(3,5-dimethyl-2-methylidenecyclohexylidene)ethylidene]-3a-methyl-4,5,6,7a-tetrahydro-1H-indene
CID 142099808
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-8-hydroxy-8-methylnon-6-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 24779630
trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91440262
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 89080620
trans-(1S,3R)-5-[2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90796374
trans-(1R,3S)-5-[2-[(3aS,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91171192
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 89059376

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 177436267) is trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CC#CC(C)(O)CO)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is FWQQIUGGZATNRP-SYKGGAEBSA-N. The full InChI is InChI=1S/C27H38O4/c1-18(7-5-13-26(3,31)17-28)23-11-12-24-20(8-6-14-27(23,24)4)9-10-21-15-22(29)16-25(30)19(21)2/h9-11,18,22,24-25,28-31H,2,6-8,12,14-17H2,1,3-4H3/b20-9+,21-10-/t18-,22-,24+,25+,26?,27-/m1/s1.
What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 426.60 g/mol, XLogP of 3.82, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 177436267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).