[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

• ChemBase ID: 305593
• Molecular Formular: C23H22O11
• Molecular Mass: 474.41418
• Monoisotopic Mass: 474.11621152
• SMILES: c1(c(c(c2c(c1)oc(cc2=O)c1ccc(cc1)O)O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)C)O
• Canonical SMILES: CC(=O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O
• InChI: InChI=1S/C23H22O11/c1-9(24)32-8-16-19(28)21(30)22(31)23(34-16)18-13(27)7-15-17(20(18)29)12(26)6-14(33-15)10-2-4-11(25)5-3-10/h2-7,16,19,21-23,25,27-31H,8H2,1H3/t16-,19-,21+,22-,23+/m1/s1
• InChIKey: FNDIFZKJJZQTQL-QJLVSEQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• Synonyms: 6"-O-acetylisovitexin

Database IDs

• CAS Number: 1223097-20-8

CALCULATED PROPERTIES

• Acid pKa: 6.1376967
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 0.30076268
• LogD (pH = 7.4): -1.007428
• Log P: 0.39049363
• Molar Refractivity: 115.1837 cm^3
• Polarizability: 44.621944 Å^3
• Polar Surface Area: 183.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder