(1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol

C27H42O2 — CID 162931472

About (1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol

(1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol (PubChem CID 162931472) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is (1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol.

Molecular Properties

• Compound Name: (1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol
• PubChem CID: 162931472
• Molecular Formula: C27H42O2
• Molecular Weight: 398.63 g/mol
• Exact Mass: 398.32
• IUPAC Name: (1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol
• SMILES: Cc1ccc(O)cc1CC[C@@H]1[C@H](O)CC[C@]2(C)[C@@H]([C@H](C)C=CCC(C)C)CC[C@@H]12
• InChI: InChI=1S/C27H42O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h6,8-9,11,17-18,20,23-26,28-29H,7,10,12-16H2,1-5H3/t20-,23+,24-,25+,26-,27-/m1/s1
• InChIKey: ZXFBTQCKAZQQFA-DKQGWWAXSA-N
• XLogP: 6.68
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.63
LogP ≤ 5	6.68
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 (1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol?

The IUPAC name of (1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol (CID 162931472) is (1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol.

What is the SMILES notation for (1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol?

The canonical SMILES for (1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol is Cc1ccc(O)cc1CC[C@@H]1[C@H](O)CC[C@]2(C)[C@@H]([C@H](C)C=CCC(C)C)CC[C@@H]12.

What is the InChIKey of (1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol?

The InChIKey is ZXFBTQCKAZQQFA-DKQGWWAXSA-N. The full InChI is InChI=1S/C27H42O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h6,8-9,11,17-18,20,23-26,28-29H,7,10,12-16H2,1-5H3/t20-,23+,24-,25+,26-,27-/m1/s1.

What are the key properties of (1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol?

(1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol has a molecular weight of 398.63 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,4S,5R,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylhept-3-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-ol is sourced from PubChem (CID 162931472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).