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

• ChemBase ID: 306064
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: c1cccc(c1)[C@H]([C@H]([C@@H]1OC(=O)C=CC1)O)O
• Canonical SMILES: O=C1C=CC[C@@H](O1)[C@@H]([C@@H](c1ccccc1)O)O
• InChI: InChI=1S/C13H14O4/c14-11-8-4-7-10(17-11)13(16)12(15)9-5-2-1-3-6-9/h1-6,8,10,12-13,15-16H,7H2/t10-,12-,13+/m1/s1
• InChIKey: RTNQVKQMVIXUPZ-RTXFEEFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 96422-52-5

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.348847
• LogD (pH = 7.4): 1.3488457
• Log P: 1.3488472
• Molar Refractivity: 62.2102 cm^3
• Polarizability: 24.263817 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.913865
• H Acceptors: 3

PROPERTIES

Physical Property

• Apperance: Oil