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

• ChemBase编号: 305543
• 分子式: C23H22O12
• 平均质量: 490.41358
• 单一同位素质量: 490.11112614
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)C)c1ccc(cc1)O)O)O
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C23H22O12/c1-9(24)32-8-15-17(28)19(30)20(31)23(34-15)35-22-18(29)16-13(27)6-12(26)7-14(16)33-21(22)10-2-4-11(25)5-3-10/h2-7,15,17,19-20,23,25-28,30-31H,8H2,1H3/t15-,17-,19+,20-,23+/m1/s1
• InChIKey: AKENCGNASJPQNR-LNNZMUSMSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• 别名: 6''-O-Acetylastragalin

登记号

• CAS号: 118169-27-0

理论计算性质

• Acid pKa: 6.3723483
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): 0.54539615
• LogD (pH = 7.4): -0.5562632
• Log P: 0.5998554
• 摩尔折射率: 116.4461 cm^3
• 极化性: 45.37509 Å^3
• 极化表面积: 192.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder