1,7,7-trimethyl-3-({4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-yl}methyl)bicyclo[2.2.1]heptan-2-one

• ChemBase ID: 182530
• Molecular Formular: C21H32O2
• Molecular Mass: 316.47758
• Monoisotopic Mass: 316.24023026
• SMILES: C12(C(=O)C(C(C1(C)C)CC2)CC1C(=O)C2(C(C1CC2)(C)C)C)C
• Canonical SMILES: O=C1C(CC2C(=O)C3(C(C2CC3)(C)C)C)C2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C21H32O2/c1-18(2)14-7-9-20(18,5)16(22)12(14)11-13-15-8-10-21(6,17(13)23)19(15,3)4/h12-15H,7-11H2,1-6H3
• InChIKey: SANYBHKIPWUEOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7,7-trimethyl-3-({4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-yl}methyl)bicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: 1,7,7-trimethyl-3-({4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-yl}methyl)bicyclo[2.2.1]heptan-2-one

Database IDs

• PubChem SID: 164238440
• PubChem CID: 5136191

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.283649
• LogD (pH = 7.4): 5.283649
• Log P: 5.283649
• Molar Refractivity: 91.7298 cm^3
• Polarizability: 36.6383 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds