(2S,3R)-3-benzoyl-2-[(2S,3R)-3-(4-chlorophenyl)oxiran-2-yl]-2-phenyloxirane

• ChemBase ID: 84997
• Molecular Formular: C23H17ClO3
• Molecular Mass: 376.83228
• Monoisotopic Mass: 376.08662208
• SMILES: O1[C@@]([C@H]2O[C@@H]2c2ccc(cc2)Cl)([C@@H]1C(=O)c1ccccc1)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)[C@H]1O[C@@H]1[C@@]1(O[C@H]1C(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H17ClO3/c24-18-13-11-16(12-14-18)20-22(26-20)23(17-9-5-2-6-10-17)21(27-23)19(25)15-7-3-1-4-8-15/h1-14,20-22H/t20-,21+,22+,23-/m1/s1
• InChIKey: NGHPGSNFXORNTN-WZYRSQIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-benzoyl-2-[(2S,3R)-3-(4-chlorophenyl)oxiran-2-yl]-2-phenyloxirane
• IUPAC Traditional name: (2S,3R)-3-benzoyl-2-[(2S,3R)-3-(4-chlorophenyl)oxiran-2-yl]-2-phenyloxirane
• Synonyms: (E,E)-5-(4-Chlorophenyl)-1,3-diphenyl-2,3:4,5-diepoxypentan-1-one

Database IDs

• MDL Number: MFCD00220499
• PubChem SID: 162072113
• PubChem CID: 71299498

CALCULATED PROPERTIES

• Acid pKa: 13.667486
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3347635
• LogD (pH = 7.4): 5.334763
• Log P: 5.3347635
• Molar Refractivity: 102.6952 cm^3
• Polarizability: 40.54984 Å^3
• Polar Surface Area: 42.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false