8-methyl-4-(2,3,4-trimethoxyphenyl)-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1,7,9,13(17)-tetraene-6,12-dione

• ChemBase编号: 220590
• 分子式: C25H24O7
• 平均质量: 436.45386
• 单一同位素质量: 436.15220311
• SMILES: c12c3c(C(=O)CC(O3)c3c(c(c(cc3)OC)OC)OC)c(cc2oc(=O)c2c1CCC2)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)C1CC(=O)c2c(O1)c1c(cc2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C25H24O7/c1-12-10-19-21(13-6-5-7-14(13)25(27)32-19)24-20(12)16(26)11-18(31-24)15-8-9-17(28-2)23(30-4)22(15)29-3/h8-10,18H,5-7,11H2,1-4H3
• InChIKey: JDWNATUWKYSSHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-4-(2,3,4-trimethoxyphenyl)-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: 8-methyl-4-(2,3,4-trimethoxyphenyl)-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: 164276500
• PubChem CID: 42648624

理论计算性质

• Acid pKa: 14.171901
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6221132
• LogD (pH = 7.4): 3.6221132
• Log P: 3.6221132
• 摩尔折射率: 116.7064 cm^3
• 极化性: 44.96349 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4
• 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