2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

• ChemBase编号: 127366
• 分子式: C23H24O12
• 平均质量: 492.42946
• 单一同位素质量: 492.12677621
• SMILES: CC1C(C(C(C(O1)Oc1c(oc2cc(c(c(c2c1=O)O)OC)OC)c1cc(c(cc1)O)O)O)O)O
• Canonical SMILES: COc1c(OC)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)OC1OC(C)C(C(C1O)O)O
• InChI: InChI=1S/C23H24O12/c1-8-15(26)18(29)19(30)23(33-8)35-22-17(28)14-12(7-13(31-2)21(32-3)16(14)27)34-20(22)9-4-5-10(24)11(25)6-9/h4-8,15,18-19,23-27,29-30H,1-3H3
• InChIKey: NVZCGVLCUJLTSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one
• IUPAC传统名: eupatolin
• 别名: Eupatolin

登记号

• CAS号: 29725-50-6
• PubChem SID: 162221687
• PubChem CID: 13942478; 5317290
• 维基百科标题: Eupatolin

理论计算性质

• Acid pKa: 8.401845
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): 0.8897574
• LogD (pH = 7.4): 0.84858775
• Log P: 0.8902975
• 摩尔折射率: 118.6773 cm^3
• 极化性: 45.95158 Å^3
• 极化表面积: 184.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false