3-[2-[(7aR)-1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

C28H44O — CID 138113652

About 3-[2-[(7aR)-1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

3-[2-[(7aR)-1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol (PubChem CID 138113652) has the molecular formula C28H44O and a molecular weight of 396.66 g/mol. Its IUPAC name is 3-[2-[(7aR)-1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol.

Molecular Properties

• Compound Name: 3-[2-[(7aR)-1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
• PubChem CID: 138113652
• Molecular Formula: C28H44O
• Molecular Weight: 396.66 g/mol
• Exact Mass: 396.34
• IUPAC Name: 3-[2-[(7aR)-1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
• SMILES: CC1=C(C=CC2=C3CCC(C(C)C=CC(C)C(C)C)[C@@]3(C)CCC2)CC(O)CC1
• InChI: InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-26,29H,7-8,11,14-18H2,1-6H3/t20?,22?,25?,26?,28-/m1/s1
• InChIKey: WHIQZYTVWTZJNO-SPINLVOPSA-N
• XLogP: 7.79
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.66
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(7aR)-1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol?

The IUPAC name of 3-[2-[(7aR)-1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol (CID 138113652) is 3-[2-[(7aR)-1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol.

What is the SMILES notation for 3-[2-[(7aR)-1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol?

The canonical SMILES for 3-[2-[(7aR)-1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol is CC1=C(C=CC2=C3CCC(C(C)C=CC(C)C(C)C)[C@@]3(C)CCC2)CC(O)CC1.

What is the InChIKey of 3-[2-[(7aR)-1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol?

The InChIKey is WHIQZYTVWTZJNO-SPINLVOPSA-N. The full InChI is InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-26,29H,7-8,11,14-18H2,1-6H3/t20?,22?,25?,26?,28-/m1/s1.

What are the key properties of 3-[2-[(7aR)-1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol?

3-[2-[(7aR)-1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol has a molecular weight of 396.66 g/mol, XLogP of 7.79, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(7aR)-1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol is sourced from PubChem (CID 138113652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).