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

• ChemBase ID: 304245
• Molecular Formular: C21H18O8
• Molecular Mass: 398.36282
• Monoisotopic Mass: 398.10016754
• SMILES: c1(cc(c2c(c1)O[C@@H](CC2=O)c1ccc(cc1)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2OC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H18O8/c1-11(22)26-15-6-4-14(5-7-15)18-10-17(25)21-19(28-13(3)24)8-16(27-12(2)23)9-20(21)29-18/h4-9,18H,10H2,1-3H3/t18-/m0/s1
• InChIKey: HQZXCNZZVRAEPO-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3682-04-0

CALCULATED PROPERTIES

• Acid pKa: 13.839825
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9175869
• LogD (pH = 7.4): 1.9175868
• Log P: 1.9175869
• Molar Refractivity: 98.7443 cm^3
• Polarizability: 38.8265 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder