4-(4-methoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1,7,9,13(17)-tetraene-6,12-dione

• ChemBase编号: 219943
• 分子式: C23H20O5
• 平均质量: 376.4019
• 单一同位素质量: 376.13107374
• SMILES: c12c3c(C(=O)CC(O3)c3ccc(cc3)OC)c(cc2oc(=O)c2c1CCC2)C
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)c2c(O1)c1c(cc2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C23H20O5/c1-12-10-19-21(15-4-3-5-16(15)23(25)28-19)22-20(12)17(24)11-18(27-22)13-6-8-14(26-2)9-7-13/h6-10,18H,3-5,11H2,1-2H3
• InChIKey: OXTPSVHXNPUGMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1,7,9,13(17)-tetraene-6,12-dione
• IUPAC传统名: 4-(4-methoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1,7,9,13(17)-tetraene-6,12-dione

登记号

• PubChem SID: 164275853
• PubChem CID: 17571811

理论计算性质

• Acid pKa: 14.653247
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.937456
• LogD (pH = 7.4): 3.9374557
• Log P: 3.937456
• 摩尔折射率: 103.78 cm^3
• 极化性: 39.89546 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 2
• 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