[(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编号: 305593
• 分子式: C23H22O11
• 平均质量: 474.41418
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: [(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传统名: [(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• 别名: 6"-O-acetylisovitexin

登记号

• CAS号: 1223097-20-8

理论计算性质

• Acid pKa: 6.1376967
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): 0.30076268
• LogD (pH = 7.4): -1.007428
• Log P: 0.39049363
• 摩尔折射率: 115.1837 cm^3
• 极化性: 44.621944 Å^3
• 极化表面积: 183.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder