(1R,2S,3S,5R)-2-bromo-3-methoxy-7,7-diphenylbicyclo[3.2.0]heptan-6-one

• ChemBase ID: 82190
• Molecular Formular: C20H19BrO2
• Molecular Mass: 371.26766
• Monoisotopic Mass: 370.05684185
• SMILES: O=C1C([C@H]2[C@H]1C[C@@H]([C@H]2Br)OC)(c1ccccc1)c1ccccc1
• Canonical SMILES: CO[C@H]1C[C@@H]2[C@@H]([C@@H]1Br)C(C2=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H19BrO2/c1-23-16-12-15-17(18(16)21)20(19(15)22,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15-18H,12H2,1H3/t15-,16+,17+,18-/m1/s1
• InChIKey: PODFRQAFLRTTRZ-VSZNYVQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3S,5R)-2-bromo-3-methoxy-7,7-diphenylbicyclo[3.2.0]heptan-6-one
• IUPAC Traditional name: (1R,2S,3S,5R)-2-bromo-3-methoxy-7,7-diphenylbicyclo[3.2.0]heptan-6-one
• Synonyms: 2-bromo-3-methoxy-7,7-diphenylbicyclo[3.2.0]heptan-6-one

Database IDs

• MDL Number: MFCD01570282
• PubChem SID: 162069309
• PubChem CID: 71299463

CALCULATED PROPERTIES

• Acid pKa: 15.936367
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.576059
• LogD (pH = 7.4): 4.576059
• Log P: 4.576059
• Molar Refractivity: 93.852 cm^3
• Polarizability: 36.551907 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true