(2S)-5-hydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl acetate

• ChemBase ID: 304194
• Molecular Formular: C17H14O5
• Molecular Mass: 298.29006
• Monoisotopic Mass: 298.08412355
• SMILES: c1(cc(c2c(c1)O[C@@H](CC2=O)c1ccccc1)O)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1
• InChI: InChI=1S/C17H14O5/c1-10(18)21-12-7-13(19)17-14(20)9-15(22-16(17)8-12)11-5-3-2-4-6-11/h2-8,15,19H,9H2,1H3/t15-/m0/s1
• InChIKey: OCRUXLYEKHXKPB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-hydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl acetate
• IUPAC Traditional name: (2S)-5-hydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl acetate
• Synonyms: NPD; Pinocembrin 7-acetate

Database IDs

• CAS Number: 109592-60-1

CALCULATED PROPERTIES

• Acid pKa: 8.247597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0487301
• LogD (pH = 7.4): 2.9923253
• Log P: 3.0494998
• Molar Refractivity: 78.4604 cm^3
• Polarizability: 30.496925 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.0