ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]propanoate

• ChemBase编号: 225660
• 分子式: C19H22O9
• 平均质量: 394.37258
• 单一同位素质量: 394.12638228
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(c1cc(c(c(c1)OC)O)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C19H22O9/c1-4-27-16(22)8-12(19-17(23)13(21)7-11(9-20)28-19)10-5-14(25-2)18(24)15(6-10)26-3/h5-7,12,20,23-24H,4,8-9H2,1-3H3
• InChIKey: NNXPKDALTADKCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]propanoate
• IUPAC传统名: ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate

登记号

• PubChem SID: 164281570
• PubChem CID: 71753439

理论计算性质

• Acid pKa: 8.729839
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.7307557
• LogD (pH = 7.4): 0.7110253
• Log P: 0.7310109
• 摩尔折射率: 100.8668 cm^3
• 极化性: 37.93871 Å^3
• 极化表面积: 131.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds