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

• ChemBase ID: 304289
• Molecular Formular: C23H20O10
• Molecular Mass: 456.3989
• Monoisotopic Mass: 456.10564684
• SMILES: c1(cc(c2c(c1)O[C@@H](CC2=O)c1c(cccc1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)c2c(c1)O[C@@H](CC2=O)c1c(cccc1OC(=O)C)OC(=O)C
• InChI: InChI=1S/C23H20O10/c1-11(24)29-15-8-19(32-14(4)27)22-16(28)10-21(33-20(22)9-15)23-17(30-12(2)25)6-5-7-18(23)31-13(3)26/h5-9,21H,10H2,1-4H3/t21-/m0/s1
• InChIKey: QAJSRSKXTOZULY-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80604-17-7

CALCULATED PROPERTIES

• Acid pKa: 12.744939
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5248479
• LogD (pH = 7.4): 1.524846
• Log P: 1.5248479
• Molar Refractivity: 109.8767 cm^3
• Polarizability: 43.332806 Å^3
• Polar Surface Area: 131.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder