1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

C66H84O8 — CID 162141523

About 1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 162141523) has the molecular formula C66H84O8 and a molecular weight of 1005.39 g/mol. Its IUPAC name is 1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

• Compound Name: 1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
• PubChem CID: 162141523
• Molecular Formula: C66H84O8
• Molecular Weight: 1005.39 g/mol
• Exact Mass: 1004.62
• IUPAC Name: 1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
• SMILES: CC(C)=CCC1=C(O)C2(CC=C(C)C)CC(CC=C(C)C)C(C)(C)C(C(=O)c3ccccc3)(C1=O)C2=O.CC(C)=CCC1=C(O)C2(CC=C(C)C)CC(CC=C(C)C)C(C)(C)C(C(=O)c3ccccc3)(C1=O)C2=O
• InChI: InChI=1S/2C33H42O4/c2*1-21(2)14-16-25-20-32(19-18-23(5)6)28(35)26(17-15-22(3)4)29(36)33(30(32)37,31(25,7)8)27(34)24-12-10-9-11-13-24/h2*9-15,18,25,35H,16-17,19-20H2,1-8H3
• InChIKey: FRCDNTHBWWQTER-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 142.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.39
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?

The IUPAC name of 1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 162141523) is 1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

What is the SMILES notation for 1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?

The canonical SMILES for 1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is CC(C)=CCC1=C(O)C2(CC=C(C)C)CC(CC=C(C)C)C(C)(C)C(C(=O)c3ccccc3)(C1=O)C2=O.CC(C)=CCC1=C(O)C2(CC=C(C)C)CC(CC=C(C)C)C(C)(C)C(C(=O)c3ccccc3)(C1=O)C2=O.

What is the InChIKey of 1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?

The InChIKey is FRCDNTHBWWQTER-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H42O4/c2*1-21(2)14-16-25-20-32(19-18-23(5)6)28(35)26(17-15-22(3)4)29(36)33(30(32)37,31(25,7)8)27(34)24-12-10-9-11-13-24/h2*9-15,18,25,35H,16-17,19-20H2,1-8H3.

What are the key properties of 1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?

1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 1005.39 g/mol, XLogP of 15.84, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 162141523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).