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

• ChemBase编号: 304102
• 分子式: C22H22O12
• 平均质量: 478.40288
• 单一同位素质量: 478.11112614
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)c1cc(c(c(c1)O)OC)O)O)O
• Canonical SMILES: COc1c(O)cc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-27,29-30H,1-2H3/t7-,15-,17+,18+,22-/m0/s1
• InChIKey: NAQNISJXKDSYJD-DHWIRCOFSA-N

名称和登记号

名称

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

登记号

• CAS号: 30484-88-9

理论计算性质

• Acid pKa: 6.3746934
• 质子受体: 12
• 质子供体: 7
• LogD (pH = 5.5): 0.69025695
• LogD (pH = 7.4): -0.38730988
• Log P: 0.7444034
• 摩尔折射率: 114.195 cm^3
• 极化性: 44.065342 Å^3
• 极化表面积: 195.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder