4-(3,4-dimethoxyphenyl)-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: 221201
• 分子式: C25H24O6
• 平均质量: 420.45446
• 单一同位素质量: 420.15728849
• SMILES: c12c3c(C(=O)CC(O3)c3cc(c(cc3)OC)OC)c(cc2oc(=O)c2c1CCCC2)C
• Canonical SMILES: COc1cc(ccc1OC)C1CC(=O)c2c(O1)c1c(cc2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C25H24O6/c1-13-10-21-23(15-6-4-5-7-16(15)25(27)31-21)24-22(13)17(26)12-19(30-24)14-8-9-18(28-2)20(11-14)29-3/h8-11,19H,4-7,12H2,1-3H3
• InChIKey: OVMHSCAYEDLKEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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: 164277111
• PubChem CID: 42648748

理论计算性质

• Acid pKa: 14.543432
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2243533
• LogD (pH = 7.4): 4.2243533
• Log P: 4.2243533
• 摩尔折射率: 114.8442 cm^3
• 极化性: 44.26419 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 3
• 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