(1S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

• ChemBase ID: 82239
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: O=C1[C@@]2(C(C(C1)CC2)(C)C)C
• Canonical SMILES: O=C1CC2C([C@]1(C)CC2)(C)C
• InChI: InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7?,10-/m1/s1
• InChIKey: DSSYKIVIOFKYAU-OMNKOJBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00074738
• PubChem SID: 162069358
• PubChem CID: 10050

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5529857
• LogD (pH = 7.4): 2.5529857
• Log P: 2.5529857
• Molar Refractivity: 44.492 cm^3
• Polarizability: 17.763361 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true