(2S)-2-[2,6-bis(acetyloxy)phenyl]-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl acetate

• ChemBase ID: 304273
• Molecular Formular: C21H18O9
• Molecular Mass: 414.36222
• Monoisotopic Mass: 414.09508216
• SMILES: c1(cc(c2c(c1)O[C@@H](CC2=O)c1c(cccc1OC(=O)C)OC(=O)C)O)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(O)c2c(c1)O[C@@H](CC2=O)c1c(cccc1OC(=O)C)OC(=O)C
• InChI: InChI=1S/C21H18O9/c1-10(22)27-13-7-14(25)20-15(26)9-19(30-18(20)8-13)21-16(28-11(2)23)5-4-6-17(21)29-12(3)24/h4-8,19,25H,9H2,1-3H3/t19-/m0/s1
• InChIKey: LHMXQFDGLIZAFN-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2,6-bis(acetyloxy)phenyl]-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl acetate
• IUPAC Traditional name: (2S)-2-[2,6-bis(acetyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl acetate
• Synonyms: NPD-N; 2',6',7-Triacetoxy-5-hydroxyflavanone

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 8.2473345
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2632515
• LogD (pH = 7.4): 2.2068148
• Log P: 2.2640216
• Molar Refractivity: 100.7252 cm^3
• Polarizability: 39.483208 Å^3
• Polar Surface Area: 125.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder