1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)propane-1,2,3-triol

• ChemBase编号: 305257
• 分子式: C21H28O10
• 平均质量: 440.44102
• 单一同位素质量: 440.1682471
• SMILES: c1(c(c(cc(c1)C(O)C(O)CO)OC)OC(CO)C(c1ccc(c(c1)OC)O)O)OC
• Canonical SMILES: OCC(C(c1ccc(c(c1)OC)O)O)Oc1c(OC)cc(cc1OC)C(C(CO)O)O
• InChI: InChI=1S/C21H28O10/c1-28-15-6-11(4-5-13(15)24)20(27)18(10-23)31-21-16(29-2)7-12(8-17(21)30-3)19(26)14(25)9-22/h4-8,14,18-20,22-27H,9-10H2,1-3H3
• InChIKey: NVVRMRVCLWOKDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)propane-1,2,3-triol
• IUPAC传统名: 1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)propane-1,2,3-triol
• 别名: BBP01704

理论计算性质

• Acid pKa: 9.908363
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -0.52523786
• LogD (pH = 7.4): -0.5265572
• Log P: -0.525221
• 摩尔折射率: 109.1702 cm^3
• 极化性: 43.04768 Å^3
• 极化表面积: 158.3 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Oil