ethyl 3-{4,8-dimethyl-2-oxo-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-3-yl}propanoate

• ChemBase编号: 193354
• 分子式: C20H24O6
• 平均质量: 360.40096
• 单一同位素质量: 360.15728849
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)C)C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC(C(=O)C)C
• InChI: InChI=1S/C20H24O6/c1-6-24-18(22)10-8-16-11(2)15-7-9-17(25-14(5)13(4)21)12(3)19(15)26-20(16)23/h7,9,14H,6,8,10H2,1-5H3
• InChIKey: MYFVCQVAOKEMCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{4,8-dimethyl-2-oxo-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-3-yl}propanoate
• IUPAC传统名: ethyl 3-{4,8-dimethyl-2-oxo-7-[(3-oxobutan-2-yl)oxy]chromen-3-yl}propanoate

登记号

• PubChem SID: 164249264
• PubChem CID: 2937375

理论计算性质

• Acid pKa: 18.155409
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2820256
• LogD (pH = 7.4): 3.2820256
• Log P: 3.2820256
• 摩尔折射率: 96.2068 cm^3
• 极化性: 37.423286 Å^3
• 极化表面积: 78.9 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