(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone

C29H40O2 — CID 134841825

About (2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone

(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone (PubChem CID 134841825) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is (2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone.

Molecular Properties

• Compound Name: (2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
• PubChem CID: 134841825
• Molecular Formula: C29H40O2
• Molecular Weight: 420.64 g/mol
• Exact Mass: 420.30
• IUPAC Name: (2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
• SMILES: CC(C)=CCCC1=CC[C@H](C(=O)C2(O)CC3CCC2(C)C3(C)C)[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C29H40O2/c1-20(2)10-9-11-21-14-15-24(25(18-21)22-12-7-6-8-13-22)26(30)29(31)19-23-16-17-28(29,5)27(23,3)4/h6-8,10,12-14,23-25,31H,9,11,15-19H2,1-5H3/t23?,24-,25+,28?,29?/m0/s1
• InChIKey: OBNOLFAPQZMODK-GHZQZGBFSA-N
• XLogP: 7.00
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.64
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
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 (2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone?

The IUPAC name of (2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone (CID 134841825) is (2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone.

What is the SMILES notation for (2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone?

The canonical SMILES for (2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone is CC(C)=CCCC1=CC[C@H](C(=O)C2(O)CC3CCC2(C)C3(C)C)[C@@H](c2ccccc2)C1.

What is the InChIKey of (2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone?

The InChIKey is OBNOLFAPQZMODK-GHZQZGBFSA-N. The full InChI is InChI=1S/C29H40O2/c1-20(2)10-9-11-21-14-15-24(25(18-21)22-12-7-6-8-13-22)26(30)29(31)19-23-16-17-28(29,5)27(23,3)4/h6-8,10,12-14,23-25,31H,9,11,15-19H2,1-5H3/t23?,24-,25+,28?,29?/m0/s1.

What are the key properties of (2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone?

(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone has a molecular weight of 420.64 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 134841825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).