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

• ChemBase ID: 304240
• Molecular Formular: C19H16O7
• Molecular Mass: 356.32614
• Monoisotopic Mass: 356.08960285
• SMILES: c1(cc(c2c(c1)O[C@@H](CC2=O)c1ccc(cc1)OC(=O)C)O)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)OC(=O)C
• InChI: InChI=1S/C19H16O7/c1-10(20)24-13-5-3-12(4-6-13)17-9-16(23)19-15(22)7-14(25-11(2)21)8-18(19)26-17/h3-8,17,22H,9H2,1-2H3/t17-/m0/s1
• InChIKey: PPTNIBIWQQIJJN-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[4-(acetyloxy)phenyl]-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl acetate
• IUPAC Traditional name: (2S)-2-[4-(acetyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl acetate
• Synonyms: NPD; Naringenin 4',7-diacetate

Database IDs

• CAS Number: 18196-13-9

CALCULATED PROPERTIES

• Acid pKa: 8.247597
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.655991
• LogD (pH = 7.4): 2.5995862
• Log P: 2.6567607
• Molar Refractivity: 89.5928 cm^3
• Polarizability: 34.97982 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder