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

• ChemBase编号: 220711
• 分子式: C24H20O6
• 平均质量: 404.412
• 单一同位素质量: 404.12598836
• SMILES: c12c3c(C(=O)CC(O3)c3cc4c(OCO4)cc3)c(cc2oc(=O)c2c1CCCC2)C
• Canonical SMILES: O=C1CC(Oc2c1c(C)cc1c2c2CCCCc2c(=O)o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H20O6/c1-12-8-20-22(14-4-2-3-5-15(14)24(26)30-20)23-21(12)16(25)10-18(29-23)13-6-7-17-19(9-13)28-11-27-17/h6-9,18H,2-5,10-11H2,1H3
• InChIKey: OACXPWKZOZEHEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-yl)-8-methyl-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: 4-(2H-1,3-benzodioxol-5-yl)-8-methyl-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: 164276621
• PubChem CID: 42648649

理论计算性质

• Acid pKa: 14.506461
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.162929
• LogD (pH = 7.4): 4.162929
• Log P: 4.162929
• 摩尔折射率: 107.6847 cm^3
• 极化性: 41.702267 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 1
• 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