2-methoxyethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate

• ChemBase编号: 213011
• 分子式: C21H24O7
• 平均质量: 388.41106
• 单一同位素质量: 388.15220311
• SMILES: c12c(c(oc1CC(c1c(cc(cc1)OC)OC)CC2=O)C(=O)OCCOC)C
• Canonical SMILES: COCCOC(=O)c1oc2c(c1C)C(=O)CC(C2)c1ccc(cc1OC)OC
• InChI: InChI=1S/C21H24O7/c1-12-19-16(22)9-13(15-6-5-14(25-3)11-17(15)26-4)10-18(19)28-20(12)21(23)27-8-7-24-2/h5-6,11,13H,7-10H2,1-4H3
• InChIKey: AAZYKVKMGYSLSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate
• IUPAC传统名: 2-methoxyethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate

登记号

• PubChem SID: 164268921
• PubChem CID: 3165036

理论计算性质

• Acid pKa: 14.948987
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6808684
• LogD (pH = 7.4): 2.6808684
• Log P: 2.6808684
• 摩尔折射率: 102.4291 cm^3
• 极化性: 39.150963 Å^3
• 极化表面积: 84.2 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