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

C28H46O2 — CID 88928379

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

cis-(1R,2R,5E)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-3-methylidenecyclohexan-1-ol (PubChem CID 88928379) has the molecular formula C28H46O2 and a molecular weight of 414.67 g/mol. Its IUPAC name is cis-(1R,2R,5E)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-3-methylidenecyclohexan-1-ol.

Molecular Properties

• Compound Name: cis-(1R,2R,5E)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-3-methylidenecyclohexan-1-ol
• PubChem CID: 88928379
• Molecular Formula: C28H46O2
• Molecular Weight: 414.67 g/mol
• Exact Mass: 414.35
• IUPAC Name: cis-(1R,2R,5E)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-3-methylidenecyclohexan-1-ol
• SMILES: C=C1C/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H]1C
• InChI: InChI=1S/C28H46O2/c1-19(9-7-15-27(4,5)30)24-13-14-25-23(10-8-16-28(24,25)6)12-11-22-17-20(2)21(3)26(29)18-22/h11-12,19,21,24-26,29-30H,2,7-10,13-18H2,1,3-6H3/b22-11+,23-12+/t19-,21-,24-,25-,26-,28-/m1/s1
• InChIKey: JXNNKYQIBYPWGK-XZUQBROBSA-N
• XLogP: 6.98
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.67
LogP ≤ 5	6.98
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 cis-(1R,2R,5E)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-3-methylidenecyclohexan-1-ol?

The IUPAC name of cis-(1R,2R,5E)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-3-methylidenecyclohexan-1-ol (CID 88928379) is cis-(1R,2R,5E)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-3-methylidenecyclohexan-1-ol.

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

The canonical SMILES for cis-(1R,2R,5E)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-3-methylidenecyclohexan-1-ol is C=C1C/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@@H]1C.

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

The InChIKey is JXNNKYQIBYPWGK-XZUQBROBSA-N. The full InChI is InChI=1S/C28H46O2/c1-19(9-7-15-27(4,5)30)24-13-14-25-23(10-8-16-28(24,25)6)12-11-22-17-20(2)21(3)26(29)18-22/h11-12,19,21,24-26,29-30H,2,7-10,13-18H2,1,3-6H3/b22-11+,23-12+/t19-,21-,24-,25-,26-,28-/m1/s1.

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

cis-(1R,2R,5E)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-3-methylidenecyclohexan-1-ol has a molecular weight of 414.67 g/mol, XLogP of 6.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R,5E)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-3-methylidenecyclohexan-1-ol is sourced from PubChem (CID 88928379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).