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

• ChemBase ID: 79716
• Molecular Formular: C10H15BrO
• Molecular Mass: 231.1295
• Monoisotopic Mass: 230.0306271
• SMILES: O=C1C2([C@](C(C1)CC2)(CBr)C)C
• Canonical SMILES: BrC[C@@]1(C)C2CCC1(C)C(=O)C2
• InChI: InChI=1S/C10H15BrO/c1-9-4-3-7(5-8(9)12)10(9,2)6-11/h7H,3-6H2,1-2H3/t7?,9?,10-/m0/s1
• InChIKey: JOXACTPHKLKJNP-GDRRJGKNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09260467
• PubChem SID: 162044479
• PubChem CID: 2775352

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8123016
• LogD (pH = 7.4): 2.8123016
• Log P: 2.8123016
• Molar Refractivity: 52.3012 cm^3
• Polarizability: 20.477575 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true