8-methyl-4-(2,4,5-trimethoxyphenyl)-3,11-dioxatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9,13(18)-tetraene-6,12-dione

• ChemBase编号: 221070
• 分子式: C26H26O7
• 平均质量: 450.48044
• 单一同位素质量: 450.16785317
• SMILES: c12c3c(C(=O)CC(O3)c3c(cc(c(c3)OC)OC)OC)c(cc2oc(=O)c2c1CCCC2)C
• Canonical SMILES: COc1cc(OC)c(cc1C1CC(=O)c2c(O1)c1c(cc2C)oc(=O)c2c1CCCC2)OC
• InChI: InChI=1S/C26H26O7/c1-13-9-22-24(14-7-5-6-8-15(14)26(28)33-22)25-23(13)17(27)11-19(32-25)16-10-20(30-3)21(31-4)12-18(16)29-2/h9-10,12,19H,5-8,11H2,1-4H3
• InChIKey: BZIRHLYTQPREMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-4-(2,4,5-trimethoxyphenyl)-3,11-dioxatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-1,7,9,13(18)-tetraene-6,12-dione
• IUPAC传统名: 8-methyl-4-(2,4,5-trimethoxyphenyl)-3,11-dioxatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-1,7,9,13(18)-tetraene-6,12-dione

登记号

• PubChem SID: 164276980
• PubChem CID: 42648726

理论计算性质

• Acid pKa: 14.142961
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.066682
• LogD (pH = 7.4): 4.066682
• Log P: 4.066682
• 摩尔折射率: 121.3074 cm^3
• 极化性: 46.796795 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