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

• ChemBase ID: 305893
• Molecular Formular: C13H14O5
• Molecular Mass: 250.24726
• Monoisotopic Mass: 250.08412355
• SMILES: c1cccc(c1)[C@H]([C@H]([C@@H]1OC(=O)C=C[C@@H]1O)O)O
• Canonical SMILES: O=C1C=C[C@@H]([C@@H](O1)[C@@H]([C@@H](c1ccccc1)O)O)O
• InChI: InChI=1S/C13H14O5/c14-9-6-7-10(15)18-13(9)12(17)11(16)8-4-2-1-3-5-8/h1-7,9,11-14,16-17H/t9-,11+,12+,13+/m0/s1
• InChIKey: AWCDBKHWVKLXEE-WKSBVSIWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 96405-62-8

CALCULATED PROPERTIES

• Acid pKa: 12.790835
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.42985094
• LogD (pH = 7.4): 0.42984918
• Log P: 0.42985094
• Molar Refractivity: 63.4177 cm^3
• Polarizability: 24.918348 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder