(2S,3S,3aS,7aS)-3-hydroxy-2-phenyl-2H,3H,3aH,5H,7aH-furo[3,2-b]pyran-5-one

• ChemBase ID: 305985
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: [C@@H]12OC(=O)C=C[C@@H]1O[C@H]([C@@H]2O)c1ccccc1
• Canonical SMILES: O=C1C=C[C@H]2[C@@H](O1)[C@@H](O)[C@@H](O2)c1ccccc1
• InChI: InChI=1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11-,12-,13+/m0/s1
• InChIKey: ZKIRVBNLJKGIEM-XYJRDEOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,3aS,7aS)-3-hydroxy-2-phenyl-2H,3H,3aH,5H,7aH-furo[3,2-b]pyran-5-one
• IUPAC Traditional name: (2S,3S,3aS,7aS)-3-hydroxy-2-phenyl-2H,3H,3aH,7aH-furo[3,2-b]pyran-5-one
• Synonyms: Isoaltholactone

Database IDs

• CAS Number: 124868-11-7

CALCULATED PROPERTIES

• Acid pKa: 12.988906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5915545
• LogD (pH = 7.4): 1.5915534
• Log P: 1.5915545
• Molar Refractivity: 59.9076 cm^3
• Polarizability: 23.61541 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil