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

C25H34O — CID 143647471

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

(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-(1-but-2-ynylcyclopropyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol (PubChem CID 143647471) has the molecular formula C25H34O and a molecular weight of 350.55 g/mol. Its IUPAC name is (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-(1-but-2-ynylcyclopropyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol.

Molecular Properties

• Compound Name: (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-(1-but-2-ynylcyclopropyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
• PubChem CID: 143647471
• Molecular Formula: C25H34O
• Molecular Weight: 350.55 g/mol
• Exact Mass: 350.26
• IUPAC Name: (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-(1-but-2-ynylcyclopropyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
• SMILES: CC#CCC1(C2=CC[C@H]3/C(=C/C=C4/CCC[C@H](O)C4)CCC[C@]23C)CC1
• InChI: InChI=1S/C25H34O/c1-3-4-15-25(16-17-25)23-13-12-22-20(8-6-14-24(22,23)2)11-10-19-7-5-9-21(26)18-19/h10-11,13,21-22,26H,5-9,12,14-18H2,1-2H3/b19-10-,20-11+/t21-,22-,24-/m0/s1
• InChIKey: JNNPRCSIILEWDM-SZJKFYDASA-N
• XLogP: 6.10
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.55
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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-[(3aS,7aS)-1-(1-but-2-ynylcyclopropyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?

The IUPAC name of (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-(1-but-2-ynylcyclopropyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol (CID 143647471) is (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-(1-but-2-ynylcyclopropyl)-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-[(3aS,7aS)-1-(1-but-2-ynylcyclopropyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol?

The canonical SMILES for (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-(1-but-2-ynylcyclopropyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol is CC#CCC1(C2=CC[C@H]3/C(=C/C=C4/CCC[C@H](O)C4)CCC[C@]23C)CC1.

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

The InChIKey is JNNPRCSIILEWDM-SZJKFYDASA-N. The full InChI is InChI=1S/C25H34O/c1-3-4-15-25(16-17-25)23-13-12-22-20(8-6-14-24(22,23)2)11-10-19-7-5-9-21(26)18-19/h10-11,13,21-22,26H,5-9,12,14-18H2,1-2H3/b19-10-,20-11+/t21-,22-,24-/m0/s1.

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

(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-(1-but-2-ynylcyclopropyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol has a molecular weight of 350.55 g/mol, XLogP of 6.10, 3 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,7aS)-1-(1-but-2-ynylcyclopropyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol is sourced from PubChem (CID 143647471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).