trans-(1R,3R)-5-[(2E)-2-[(1S,7aS)-1-[(2R,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

C29H48O3 — CID 53464699

IUPACtrans-(1R,3R)-5-[(2E)-2-[(1S,7aS)-1-[(2R,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
SMILESC=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)C2CC[C@@]3(C)[C@H](C)[C@@H](C)CCC(C)(C)O)C[C@H]1O
InChIInChI=1S/C29H48O3/c1-19(12-15-27(4,5)32)21(3)28(6)16-13-24-23(9-8-14-29(24,28)7)11-10-22-17-25(30)20(2)26(31)18-22/h10-11,19,21,24-26,30-32H,2,8-9,12-18H2,1,3-7H3/b23-11+/t19-,21+,24?,25+,26+,28-,29-/m0/s1
InChIKeyWHSRYMHKEQYJFG-VVRQQXEPSA-N
MW444.70 g/mol
LogP6.34
Rot. Bonds6

About trans-(1R,3R)-5-[(2E)-2-[(1S,7aS)-1-[(2R,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

trans-(1R,3R)-5-[(2E)-2-[(1S,7aS)-1-[(2R,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (PubChem CID 53464699) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(1S,7aS)-1-[(2R,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3R)-5-[(2E)-2-[(1S,7aS)-1-[(2R,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
PubChem CID53464699
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Nametrans-(1R,3R)-5-[(2E)-2-[(1S,7aS)-1-[(2R,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
SMILESC=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)C2CC[C@@]3(C)[C@H](C)[C@@H](C)CCC(C)(C)O)C[C@H]1O
InChIInChI=1S/C29H48O3/c1-19(12-15-27(4,5)32)21(3)28(6)16-13-24-23(9-8-14-29(24,28)7)11-10-22-17-25(30)20(2)26(31)18-22/h10-11,19,21,24-26,30-32H,2,8-9,12-18H2,1,3-7H3/b23-11+/t19-,21+,24?,25+,26+,28-,29-/m0/s1
InChIKeyWHSRYMHKEQYJFG-VVRQQXEPSA-N
XLogP6.34
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-(1R,3R)-5-[(2E)-2-[(1S,7aS)-1-[(2R,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

trans-(1R,3R)-5-[2-[(7aR)-1-[(2S,3R)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123608287
trans-(1R,3R)-5-[2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123923851
(3R)-5-[(2E)-2-[1-[(2R)-5-hydroxy-2,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 130348600
trans-(1R,3R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol
CID 130348592
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 126549796
5-[2-[1-(5-hydroxy-5-methylhexylidene)-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 75068216
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylhept-1-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 91376892
trans-(1R,3R)-5-[(2E)-2-[1-(6-hydroxy-6-methylhept-1-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 143925045
trans-(1R,3R)-5-[2-[(7aR)-1-(6-hydroxy-6-methyloctan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 91403967
trans-(1R,3R,5E)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2R,3R)-3,6,6-trimethylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol
CID 130348682
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123169329
5-[(2E)-2-[1-[1-(3-hydroxy-2,3-dimethylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 156963766

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1S,7aS)-1-[(2R,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1S,7aS)-1-[(2R,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (CID 53464699) is trans-(1R,3R)-5-[(2E)-2-[(1S,7aS)-1-[(2R,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[(1S,7aS)-1-[(2R,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(1S,7aS)-1-[(2R,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)C2CC[C@@]3(C)[C@H](C)[C@@H](C)CCC(C)(C)O)C[C@H]1O.
What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[(1S,7aS)-1-[(2R,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The InChIKey is WHSRYMHKEQYJFG-VVRQQXEPSA-N. The full InChI is InChI=1S/C29H48O3/c1-19(12-15-27(4,5)32)21(3)28(6)16-13-24-23(9-8-14-29(24,28)7)11-10-22-17-25(30)20(2)26(31)18-22/h10-11,19,21,24-26,30-32H,2,8-9,12-18H2,1,3-7H3/b23-11+/t19-,21+,24?,25+,26+,28-,29-/m0/s1.
What are the key properties of trans-(1R,3R)-5-[(2E)-2-[(1S,7aS)-1-[(2R,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
trans-(1R,3R)-5-[(2E)-2-[(1S,7aS)-1-[(2R,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol has a molecular weight of 444.70 g/mol, XLogP of 6.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-5-[(2E)-2-[(1S,7aS)-1-[(2R,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 53464699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).