(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-2-hexyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

C33H56O — CID 170694557

About (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-2-hexyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-2-hexyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (PubChem CID 170694557) has the molecular formula C33H56O and a molecular weight of 468.81 g/mol. Its IUPAC name is (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-2-hexyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

Molecular Properties

• Compound Name: (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-2-hexyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
• PubChem CID: 170694557
• Molecular Formula: C33H56O
• Molecular Weight: 468.81 g/mol
• Exact Mass: 468.43
• IUPAC Name: (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-2-hexyl-7a-methyl-1-[(2R)-6-methylheptan-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/CCC[C@@]2(C)[C@H]1CC(CCCCCC)[C@H]2[C@H](C)CCCC(C)C
• InChI: InChI=1S/C33H56O/c1-7-8-9-10-15-29-23-31-27(18-19-28-22-30(34)20-17-25(28)4)16-12-21-33(31,6)32(29)26(5)14-11-13-24(2)3/h18-19,24,26,29-32,34H,4,7-17,20-23H2,1-3,5-6H3/b27-18+,28-19+/t26-,29?,30+,31+,32-,33+/m1/s1
• InChIKey: VCNHEIGGMNNGNN-HYLVLHEESA-N
• XLogP: 9.82
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.81
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-2-hexyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CID 170694557) is (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-2-hexyl-7a-methyl-1-[(2R)-6-methylheptan-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,3E)-3-[(2E)-2-[(1R,3aS,7aR)-2-hexyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

The canonical SMILES for (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-2-hexyl-7a-methyl-1-[(2R)-6-methylheptan-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/CCC[C@@]2(C)[C@H]1CC(CCCCCC)[C@H]2[C@H](C)CCCC(C)C.

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

The InChIKey is VCNHEIGGMNNGNN-HYLVLHEESA-N. The full InChI is InChI=1S/C33H56O/c1-7-8-9-10-15-29-23-31-27(18-19-28-22-30(34)20-17-25(28)4)16-12-21-33(31,6)32(29)26(5)14-11-13-24(2)3/h18-19,24,26,29-32,34H,4,7-17,20-23H2,1-3,5-6H3/b27-18+,28-19+/t26-,29?,30+,31+,32-,33+/m1/s1.

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

(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-2-hexyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol has a molecular weight of 468.81 g/mol, XLogP of 9.82, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-2-hexyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 170694557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).