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

• ChemBase编号: 305447
• 分子式: C27H30O14
• 平均质量: 578.5187
• 单一同位素质量: 578.16355564
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1ccc(cc1)O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C
• Canonical SMILES: O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O
• InChI: InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
• InChIKey: FKIYLTVJPDLUDL-SLNHTJRHSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC传统名: 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one
• 别名: Apigenin 7-O-rutinoside; Isorhoifolin

登记号

• CAS号: 552-57-8

理论计算性质

• Acid pKa: 7.2976346
• 质子受体: 14
• 质子供体: 8
• LogD (pH = 5.5): -0.292119
• LogD (pH = 7.4): -0.64704585
• Log P: -0.28530464
• 摩尔折射率: 135.9279 cm^3
• 极化性: 53.925617 Å^3
• 极化表面积: 225.06 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