trans-(1R,3R)-5-[(2E)-2-[(1S,3aR,7aR)-1-(5,5-dimethylhexyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

C26H42O2 — CID 59264415

About trans-(1R,3R)-5-[(2E)-2-[(1S,3aR,7aR)-1-(5,5-dimethylhexyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

trans-(1R,3R)-5-[(2E)-2-[(1S,3aR,7aR)-1-(5,5-dimethylhexyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (PubChem CID 59264415) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(1S,3aR,7aR)-1-(5,5-dimethylhexyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[(2E)-2-[(1S,3aR,7aR)-1-(5,5-dimethylhexyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
• PubChem CID: 59264415
• Molecular Formula: C26H42O2
• Molecular Weight: 386.62 g/mol
• Exact Mass: 386.32
• IUPAC Name: trans-(1R,3R)-5-[(2E)-2-[(1S,3aR,7aR)-1-(5,5-dimethylhexyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
• SMILES: C=C1[C@H](O)CC(=C/C=C2\CCC[C@@H]3[C@@H](CCCCC(C)(C)C)CC[C@@H]23)C[C@H]1O
• InChI: InChI=1S/C26H42O2/c1-18-24(27)16-19(17-25(18)28)11-12-21-9-7-10-22-20(13-14-23(21)22)8-5-6-15-26(2,3)4/h11-12,20,22-25,27-28H,1,5-10,13-17H2,2-4H3/b21-12+/t20-,22+,23-,24+,25+/m0/s1
• InChIKey: PQCPZLSODVGTSN-KRQUFRDBSA-N
• XLogP: 6.34
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.62
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1S,3aR,7aR)-1-(5,5-dimethylhexyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1S,3aR,7aR)-1-(5,5-dimethylhexyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (CID 59264415) is trans-(1R,3R)-5-[(2E)-2-[(1S,3aR,7aR)-1-(5,5-dimethylhexyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[(1S,3aR,7aR)-1-(5,5-dimethylhexyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(1S,3aR,7aR)-1-(5,5-dimethylhexyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is C=C1[C@H](O)CC(=C/C=C2\CCC[C@@H]3[C@@H](CCCCC(C)(C)C)CC[C@@H]23)C[C@H]1O.

What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[(1S,3aR,7aR)-1-(5,5-dimethylhexyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

The InChIKey is PQCPZLSODVGTSN-KRQUFRDBSA-N. The full InChI is InChI=1S/C26H42O2/c1-18-24(27)16-19(17-25(18)28)11-12-21-9-7-10-22-20(13-14-23(21)22)8-5-6-15-26(2,3)4/h11-12,20,22-25,27-28H,1,5-10,13-17H2,2-4H3/b21-12+/t20-,22+,23-,24+,25+/m0/s1.

What are the key properties of trans-(1R,3R)-5-[(2E)-2-[(1S,3aR,7aR)-1-(5,5-dimethylhexyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?

trans-(1R,3R)-5-[(2E)-2-[(1S,3aR,7aR)-1-(5,5-dimethylhexyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol has a molecular weight of 386.62 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[(2E)-2-[(1S,3aR,7aR)-1-(5,5-dimethylhexyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 59264415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).