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

• ChemBase编号: 306271
• 分子式: C21H20O10
• 平均质量: 432.3775
• 单一同位素质量: 432.10564684
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O)O)O[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)C)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O
• InChI: InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1
• InChIKey: HQNOUCSPWAGQND-GKLNBGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC传统名: 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one
• 别名: Kaempferol 7-O-rhamnoside

登记号

• CAS号: 20196-89-8

理论计算性质

• Acid pKa: 7.081391
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): 1.2275474
• LogD (pH = 7.4): 0.7330084
• Log P: 1.2387067
• 摩尔折射率: 105.482 cm^3
• 极化性: 40.832233 Å^3
• 极化表面积: 166.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder