2-(2-hydroxyphenyl)-7,8-dimethoxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase编号: 305856
• 分子式: C23H24O11
• 平均质量: 476.43006
• 单一同位素质量: 476.13186159
• SMILES: c1(cc(c2c(c1OC)oc(cc2=O)c1c(cccc1)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(OC)c(c3c2c(=O)cc(o3)c2ccccc2O)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C23H24O11/c1-30-15-8-14(33-23-20(29)19(28)18(27)16(9-24)34-23)17-12(26)7-13(32-22(17)21(15)31-2)10-5-3-4-6-11(10)25/h3-8,16,18-20,23-25,27-29H,9H2,1-2H3/t16-,18-,19+,20-,23-/m1/s1
• InChIKey: PTNPAKWCVKFTAJ-PUIBNRJISA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenyl)-7,8-dimethoxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC传统名: 2-(2-hydroxyphenyl)-7,8-dimethoxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
• 别名: BBP02486

理论计算性质

• Acid pKa: 8.26855
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): -0.22389063
• LogD (pH = 7.4): -0.27789608
• Log P: -0.22315617
• 摩尔折射率: 116.0038 cm^3
• 极化性: 45.287346 Å^3
• 极化表面积: 164.37 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