4-(4-methoxyphenyl)-8,13,14-trimethyl-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,7,9,13-tetraene-6,12-dione

• ChemBase编号: 221258
• 分子式: C22H20O5
• 平均质量: 364.3912
• 单一同位素质量: 364.13107374
• SMILES: c12c3c(C(=O)CC(O3)c3ccc(cc3)OC)c(cc2oc(=O)c(c1C)C)C
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)c2c(O1)c1c(cc2C)oc(=O)c(c1C)C
• InChI: InChI=1S/C22H20O5/c1-11-9-18-20(12(2)13(3)22(24)27-18)21-19(11)16(23)10-17(26-21)14-5-7-15(25-4)8-6-14/h5-9,17H,10H2,1-4H3
• InChIKey: DAZDCPFBDVKGAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-8,13,14-trimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9,13-tetraene-6,12-dione
• IUPAC传统名: 4-(4-methoxyphenyl)-8,13,14-trimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9,13-tetraene-6,12-dione

登记号

• PubChem SID: 164277168
• PubChem CID: 42648761

理论计算性质

• Acid pKa: 14.654697
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.956613
• LogD (pH = 7.4): 3.956613
• Log P: 3.956613
• 摩尔折射率: 100.9812 cm^3
• 极化性: 38.78127 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