methyl 4-{8-methyl-6,12-dioxo-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1,7,9,13(17)-tetraen-4-yl}benzoate

• ChemBase编号: 221056
• 分子式: C24H20O6
• 平均质量: 404.412
• 单一同位素质量: 404.12598836
• SMILES: c12c3c(C(=O)CC(O3)c3ccc(C(=O)OC)cc3)c(cc2oc(=O)c2c1CCC2)C
• Canonical SMILES: COC(=O)c1ccc(cc1)C1CC(=O)c2c(O1)c1c(cc2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C24H20O6/c1-12-10-19-21(15-4-3-5-16(15)24(27)30-19)22-20(12)17(25)11-18(29-22)13-6-8-14(9-7-13)23(26)28-2/h6-10,18H,3-5,11H2,1-2H3
• InChIKey: KCPSFALEYUMKBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{8-methyl-6,12-dioxo-3,11-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1,7,9,13(17)-tetraen-4-yl}benzoate
• IUPAC传统名: methyl 4-{8-methyl-6,12-dioxo-3,11-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1,7,9,13(17)-tetraen-4-yl}benzoate

登记号

• PubChem SID: 164276966
• PubChem CID: 42648724

理论计算性质

• Acid pKa: 14.199533
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.098604
• LogD (pH = 7.4): 4.0986037
• Log P: 4.098604
• 摩尔折射率: 109.3421 cm^3
• 极化性: 41.81328 Å^3
• 极化表面积: 78.9 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