2-[3,4-bis(acetyloxy)phenyl]-5-hydroxy-4-oxo-3-{[(2S,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-4H-chromen-7-yl acetate

• ChemBase ID: 304336
• Molecular Formular: C33H32O17
• Molecular Mass: 700.59698
• Monoisotopic Mass: 700.16394956
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)C)c1ccc(c(c1)OC(=O)C)OC(=O)C)O)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)c1ccc(c(c1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C33H32O17/c1-13-28(46-17(5)37)31(47-18(6)38)32(48-19(7)39)33(42-13)50-30-27(41)26-22(40)11-21(43-14(2)34)12-25(26)49-29(30)20-8-9-23(44-15(3)35)24(10-20)45-16(4)36/h8-13,28,31-33,40H,1-7H3/t13-,28-,31+,32+,33-/m0/s1
• InChIKey: XNFYRZWBRRZXPN-IKFFQYHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,4-bis(acetyloxy)phenyl]-5-hydroxy-4-oxo-3-{[(2S,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}-4H-chromen-7-yl acetate
• IUPAC Traditional name: 2-[3,4-bis(acetyloxy)phenyl]-5-hydroxy-4-oxo-3-{[(2S,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}chromen-7-yl acetate
• Synonyms: NPD-N; Quercitrin hexaacetate

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 6.706833
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 1.93199
• LogD (pH = 7.4): 1.2025136
• Log P: 1.9579297
• Molar Refractivity: 162.6408 cm^3
• Polarizability: 64.62999 Å^3
• Polar Surface Area: 222.79 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder