(1S,3Z)-3-[(2E)-2-[(7aS)-1-(5-hydroxy-5-methylhex-3-ynyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol

C25H36O2 — CID 143026057

About (1S,3Z)-3-[(2E)-2-[(7aS)-1-(5-hydroxy-5-methylhex-3-ynyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol

(1S,3Z)-3-[(2E)-2-[(7aS)-1-(5-hydroxy-5-methylhex-3-ynyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol (PubChem CID 143026057) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is (1S,3Z)-3-[(2E)-2-[(7aS)-1-(5-hydroxy-5-methylhex-3-ynyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol.

Molecular Properties

• Compound Name: (1S,3Z)-3-[(2E)-2-[(7aS)-1-(5-hydroxy-5-methylhex-3-ynyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
• PubChem CID: 143026057
• Molecular Formula: C25H36O2
• Molecular Weight: 368.56 g/mol
• Exact Mass: 368.27
• IUPAC Name: (1S,3Z)-3-[(2E)-2-[(7aS)-1-(5-hydroxy-5-methylhex-3-ynyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
• SMILES: CC(C)(O)C#CCCC1=CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCC[C@]12C
• InChI: InChI=1S/C25H36O2/c1-24(2,27)16-5-4-10-21-14-15-23-20(9-7-17-25(21,23)3)13-12-19-8-6-11-22(26)18-19/h12-14,22-23,26-27H,4,6-11,15,17-18H2,1-3H3/b19-12-,20-13+/t22-,23?,25+/m0/s1
• InChIKey: PATNMJWQDTYREU-WBMNBYAYSA-N
• XLogP: 5.47
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.56
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3Z)-3-[(2E)-2-[(7aS)-1-(5-hydroxy-5-methylhex-3-ynyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?

The IUPAC name of (1S,3Z)-3-[(2E)-2-[(7aS)-1-(5-hydroxy-5-methylhex-3-ynyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol (CID 143026057) is (1S,3Z)-3-[(2E)-2-[(7aS)-1-(5-hydroxy-5-methylhex-3-ynyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol.

What is the SMILES notation for (1S,3Z)-3-[(2E)-2-[(7aS)-1-(5-hydroxy-5-methylhex-3-ynyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?

The canonical SMILES for (1S,3Z)-3-[(2E)-2-[(7aS)-1-(5-hydroxy-5-methylhex-3-ynyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol is CC(C)(O)C#CCCC1=CCC2/C(=C/C=C3/CCC[C@H](O)C3)CCC[C@]12C.

What is the InChIKey of (1S,3Z)-3-[(2E)-2-[(7aS)-1-(5-hydroxy-5-methylhex-3-ynyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?

The InChIKey is PATNMJWQDTYREU-WBMNBYAYSA-N. The full InChI is InChI=1S/C25H36O2/c1-24(2,27)16-5-4-10-21-14-15-23-20(9-7-17-25(21,23)3)13-12-19-8-6-11-22(26)18-19/h12-14,22-23,26-27H,4,6-11,15,17-18H2,1-3H3/b19-12-,20-13+/t22-,23?,25+/m0/s1.

What are the key properties of (1S,3Z)-3-[(2E)-2-[(7aS)-1-(5-hydroxy-5-methylhex-3-ynyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?

(1S,3Z)-3-[(2E)-2-[(7aS)-1-(5-hydroxy-5-methylhex-3-ynyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol has a molecular weight of 368.56 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3Z)-3-[(2E)-2-[(7aS)-1-(5-hydroxy-5-methylhex-3-ynyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol is sourced from PubChem (CID 143026057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).