(6R)-6-[(1R,2R)-2-chloro-1-hydroxy-2-phenylethyl]-5,6-dihydro-2H-pyran-2-one

• ChemBase ID: 306057
• Molecular Formular: C13H13ClO3
• Molecular Mass: 252.69352
• Monoisotopic Mass: 252.05532196
• SMILES: c1cccc(c1)[C@H]([C@@H]([C@@H]1OC(=O)C=CC1)O)Cl
• Canonical SMILES: O=C1C=CC[C@@H](O1)[C@H]([C@@H](c1ccccc1)Cl)O
• InChI: InChI=1S/C13H13ClO3/c14-12(9-5-2-1-3-6-9)13(16)10-7-4-8-11(15)17-10/h1-6,8,10,12-13,16H,7H2/t10-,12-,13-/m1/s1
• InChIKey: MSNHEIXAOKHXKK-RAIGVLPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-6-[(1R,2R)-2-chloro-1-hydroxy-2-phenylethyl]-5,6-dihydro-2H-pyran-2-one
• IUPAC Traditional name: (6R)-6-[(1R,2R)-2-chloro-1-hydroxy-2-phenylethyl]-5,6-dihydropyran-2-one
• Synonyms: BBP02767

CALCULATED PROPERTIES

• Acid pKa: 13.041667
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.703439
• LogD (pH = 7.4): 2.703438
• Log P: 2.703439
• Molar Refractivity: 65.2612 cm^3
• Polarizability: 25.476442 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder