(3S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one

• ChemBase ID: 79719
• Molecular Formular: C10H14Br2O
• Molecular Mass: 310.02556
• Monoisotopic Mass: 307.94113907
• SMILES: O=C1C2(C(C([C@@H]1Br)CC2)(CBr)C)C
• Canonical SMILES: BrCC1(C)C2CCC1(C)C(=O)[C@H]2Br
• InChI: InChI=1S/C10H14Br2O/c1-9-4-3-6(7(12)8(9)13)10(9,2)5-11/h6-7H,3-5H2,1-2H3/t6?,7-,9?,10?/m0/s1
• InChIKey: DCDNKSJBRIJYEC-FSVFDIHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: (3S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
• Synonyms: 3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one

Database IDs

• MDL Number: MFCD09750029
• PubChem SID: 162044482
• PubChem CID: 2775357

CALCULATED PROPERTIES

• Acid pKa: 17.956316
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5592766
• LogD (pH = 7.4): 3.5592766
• Log P: 3.5592766
• Molar Refractivity: 59.7509 cm^3
• Polarizability: 23.44125 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true