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

• ChemBase编号: 305272
• 分子式: C21H20O9
• 平均质量: 416.3781
• 单一同位素质量: 416.11073222
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1ccc(cc1)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C21H20O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-4-2-10(3-5-12)15-8-14(24)17-13(23)6-11(22)7-16(17)30-15/h2-9,18-23,25-27H,1H3/t9-,18-,19+,20+,21-/m0/s1
• InChIKey: RDBPZZVIYGFJKU-NNTGZONMSA-N

名称和登记号

名称

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

登记号

• CAS号: 133538-77-9

理论计算性质

• Acid pKa: 6.5777793
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 1.4508553
• LogD (pH = 7.4): 0.5644577
• Log P: 1.485531
• 摩尔折射率: 103.5146 cm^3
• 极化性: 40.160957 Å^3
• 极化表面积: 145.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder