(1S,3Z)-3-[(2E)-2-[(3aS)-7a-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

C27H42O — CID 155148014

About (1S,3Z)-3-[(2E)-2-[(3aS)-7a-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

(1S,3Z)-3-[(2E)-2-[(3aS)-7a-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (PubChem CID 155148014) has the molecular formula C27H42O and a molecular weight of 382.63 g/mol. Its IUPAC name is (1S,3Z)-3-[(2E)-2-[(3aS)-7a-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

Molecular Properties

• Compound Name: (1S,3Z)-3-[(2E)-2-[(3aS)-7a-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
• PubChem CID: 155148014
• Molecular Formula: C27H42O
• Molecular Weight: 382.63 g/mol
• Exact Mass: 382.32
• IUPAC Name: (1S,3Z)-3-[(2E)-2-[(3aS)-7a-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
• SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCCC2(C(C)/C=C/[C@H](C)C(C)C)CCC[C@@H]12
• InChI: InChI=1S/C27H42O/c1-19(2)20(3)10-12-22(5)27-16-6-8-23(26(27)9-7-17-27)13-14-24-18-25(28)15-11-21(24)4/h10,12-14,19-20,22,25-26,28H,4,6-9,11,15-18H2,1-3,5H3/b12-10+,23-13+,24-14-/t20-,22?,25-,26-,27?/m0/s1
• InChIKey: GSFXGWQCKQMWMO-XSCUFIEESA-N
• XLogP: 7.39
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.63
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3Z)-3-[(2E)-2-[(3aS)-7a-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

The IUPAC name of (1S,3Z)-3-[(2E)-2-[(3aS)-7a-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CID 155148014) is (1S,3Z)-3-[(2E)-2-[(3aS)-7a-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

What is the SMILES notation for (1S,3Z)-3-[(2E)-2-[(3aS)-7a-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

The canonical SMILES for (1S,3Z)-3-[(2E)-2-[(3aS)-7a-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is C=C1CC[C@H](O)C/C1=C/C=C1\CCCC2(C(C)/C=C/[C@H](C)C(C)C)CCC[C@@H]12.

What is the InChIKey of (1S,3Z)-3-[(2E)-2-[(3aS)-7a-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

The InChIKey is GSFXGWQCKQMWMO-XSCUFIEESA-N. The full InChI is InChI=1S/C27H42O/c1-19(2)20(3)10-12-22(5)27-16-6-8-23(26(27)9-7-17-27)13-14-24-18-25(28)15-11-21(24)4/h10,12-14,19-20,22,25-26,28H,4,6-9,11,15-18H2,1-3,5H3/b12-10+,23-13+,24-14-/t20-,22?,25-,26-,27?/m0/s1.

What are the key properties of (1S,3Z)-3-[(2E)-2-[(3aS)-7a-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

(1S,3Z)-3-[(2E)-2-[(3aS)-7a-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol has a molecular weight of 382.63 g/mol, XLogP of 7.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3Z)-3-[(2E)-2-[(3aS)-7a-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 155148014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).