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

C27H40O2 — CID 89078727

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

(1S,3Z)-3-[(2E)-2-[(7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol (PubChem CID 89078727) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is (1S,3Z)-3-[(2E)-2-[(7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol.

Molecular Properties

• Compound Name: (1S,3Z)-3-[(2E)-2-[(7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
• PubChem CID: 89078727
• Molecular Formula: C27H40O2
• Molecular Weight: 396.62 g/mol
• Exact Mass: 396.30
• IUPAC Name: (1S,3Z)-3-[(2E)-2-[(7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
• SMILES: C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@H](C)/C=C/[C@@H](O)C2CC2)CCC[C@@H]1O
• InChI: InChI=1S/C27H40O2/c1-18(9-16-26(29)22-12-13-22)23-14-15-24-21(7-5-17-27(23,24)3)11-10-20-6-4-8-25(28)19(20)2/h9-11,16,18,22-26,28-29H,2,4-8,12-15,17H2,1,3H3/b16-9+,20-10-,21-11+/t18-,23?,24?,25+,26-,27-/m1/s1
• InChIKey: HTQBFQKETHDTFF-QWZIYATPSA-N
• XLogP: 6.12
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.62
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-[(7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol?

The IUPAC name of (1S,3Z)-3-[(2E)-2-[(7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol (CID 89078727) is (1S,3Z)-3-[(2E)-2-[(7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol.

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

The canonical SMILES for (1S,3Z)-3-[(2E)-2-[(7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol is C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@H](C)/C=C/[C@@H](O)C2CC2)CCC[C@@H]1O.

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

The InChIKey is HTQBFQKETHDTFF-QWZIYATPSA-N. The full InChI is InChI=1S/C27H40O2/c1-18(9-16-26(29)22-12-13-22)23-14-15-24-21(7-5-17-27(23,24)3)11-10-20-6-4-8-25(28)19(20)2/h9-11,16,18,22-26,28-29H,2,4-8,12-15,17H2,1,3H3/b16-9+,20-10-,21-11+/t18-,23?,24?,25+,26-,27-/m1/s1.

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

(1S,3Z)-3-[(2E)-2-[(7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol has a molecular weight of 396.62 g/mol, XLogP of 6.12, 5 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-[(7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol is sourced from PubChem (CID 89078727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).