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

• ChemBase编号: 225633
• 分子式: C18H20O8
• 平均质量: 364.3466
• 单一同位素质量: 364.1158176
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(c1cc(c(cc1)OC)O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C18H20O8/c1-3-25-16(22)8-12(10-4-5-15(24-2)13(20)6-10)18-17(23)14(21)7-11(9-19)26-18/h4-7,12,19-20,23H,3,8-9H2,1-2H3
• InChIKey: VVAUTQCEZJTFJH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281543
• PubChem CID: 71753414

理论计算性质

• Acid pKa: 8.888844
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.888505
• LogD (pH = 7.4): 0.87478954
• Log P: 0.8886822
• 摩尔折射率: 94.4036 cm^3
• 极化性: 35.384727 Å^3
• 极化表面积: 122.52 Å^2
• 可自由旋转的化学键: 8
• 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