3-benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

• ChemBase ID: 120062
• Molecular Formular: C17H20O2
• Molecular Mass: 256.3395
• Monoisotopic Mass: 256.14632988
• SMILES: C1(C(=O)C2(C(C1CC2)(C)C)C)C(=O)c1ccccc1
• Canonical SMILES: O=C(C1C(=O)C2(C(C1CC2)(C)C)C)c1ccccc1
• InChI: InChI=1S/C17H20O2/c1-16(2)12-9-10-17(16,3)15(19)13(12)14(18)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3
• InChIKey: IVDVAMTYPIOUEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: 3-benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• Synonyms: (1S,4R)-3-benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

Database IDs

• PubChem SID: 162214415
• PubChem CID: 2750023

CALCULATED PROPERTIES

• Acid pKa: 7.646907
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0388427
• LogD (pH = 7.4): 3.8489647
• Log P: 4.0419035
• Molar Refractivity: 74.6008 cm^3
• Polarizability: 29.254404 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true