4-(4-hydroxy-3-methoxyphenyl)-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: 220908
• 分子式: C24H22O6
• 平均质量: 406.42788
• 单一同位素质量: 406.14163842
• SMILES: c12c3c(C(=O)CC(O3)c3cc(c(cc3)O)OC)c(cc2oc(=O)c2c1CCCC2)C
• Canonical SMILES: COc1cc(ccc1O)C1CC(=O)c2c(O1)c1c(cc2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C24H22O6/c1-12-9-20-22(14-5-3-4-6-15(14)24(27)30-20)23-21(12)17(26)11-18(29-23)13-7-8-16(25)19(10-13)28-2/h7-10,18,25H,3-6,11H2,1-2H3
• InChIKey: BHIFHRARASPTJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxy-3-methoxyphenyl)-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-(4-hydroxy-3-methoxyphenyl)-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: 164276818
• PubChem CID: 42648694

理论计算性质

• Acid pKa: 9.910195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0784426
• LogD (pH = 7.4): 4.0771284
• Log P: 4.0784593
• 摩尔折射率: 110.3619 cm^3
• 极化性: 42.35634 Å^3
• 极化表面积: 82.06 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