4-(2-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: 220777
• 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)c3c(OC)cccc3)c(cc2oc(=O)c2c1CCC2)C
• Canonical SMILES: COc1ccccc1C1CC(=O)c2c(O1)c1c(cc2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C23H20O5/c1-12-10-19-21(13-7-5-8-14(13)23(25)28-19)22-20(12)16(24)11-18(27-22)15-6-3-4-9-17(15)26-2/h3-4,6,9-10,18H,5,7-8,11H2,1-2H3
• InChIKey: MFUIWWHAQASCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-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-(2-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: 164276687
• PubChem CID: 42648664

理论计算性质

• Acid pKa: 14.122793
• 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: 39.89579 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