(1S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one

• ChemBase ID: 119104
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C1(=O)[C@@]2(C[C@@H](C1(C)C)CC2)C
• Canonical SMILES: O=C1[C@@]2(C)CC[C@H](C1(C)C)C2
• InChI: InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
• InChIKey: LHXDLQBQYFFVNW-XCBNKYQSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107781
• PubChem CID: 1201521

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.06492
• LogD (pH = 7.4): 3.06492
• Log P: 3.06492
• Molar Refractivity: 44.5438 cm^3
• Polarizability: 17.763361 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true