ethyl 3,5-dimethyl-7,13-dioxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,11-pentaene-12-carboxylate

• ChemBase编号: 221024
• 分子式: C17H14O6
• 平均质量: 314.28946
• 单一同位素质量: 314.07903817
• SMILES: c12c3oc(=O)c(cc3ccc(=O)c1c(oc2C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2ccc(=O)c3c(c2oc1=O)c(C)oc3C
• InChI: InChI=1S/C17H14O6/c1-4-21-16(19)11-7-10-5-6-12(18)13-8(2)22-9(3)14(13)15(10)23-17(11)20/h5-7H,4H2,1-3H3
• InChIKey: NYNNOJKBOCZRFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3,5-dimethyl-7,13-dioxo-4,14-dioxatricyclo[8.4.0.0^2,^6]tetradeca-1(10),2,5,8,11-pentaene-12-carboxylate
• IUPAC传统名: ethyl 3,5-dimethyl-7,13-dioxo-4,14-dioxatricyclo[8.4.0.0^2,^6]tetradeca-1(10),2,5,8,11-pentaene-12-carboxylate

登记号

• PubChem SID: 164276934
• PubChem CID: 17635138

理论计算性质

• Acid pKa: 14.960745
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4976472
• LogD (pH = 7.4): 1.4976472
• Log P: 1.4976472
• 摩尔折射率: 84.1852 cm^3
• 极化性: 30.537596 Å^3
• 极化表面积: 82.81 Å^2
• 可自由旋转的化学键: 3
• 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