6,12-diethyl 5,11-dimethyl-4,10-dioxatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaene-6,12-dicarboxylate

• ChemBase编号: 254950
• 分子式: C18H18O6
• 平均质量: 330.33192
• 单一同位素质量: 330.1103383
• SMILES: c1(c2c(oc1C)cc1c(c(oc1c2)C)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)oc2c1cc1oc(c(c1c2)C(=O)OCC)C
• InChI: InChI=1S/C18H18O6/c1-5-21-17(19)15-9(3)23-13-8-12-14(7-11(13)15)24-10(4)16(12)18(20)22-6-2/h7-8H,5-6H2,1-4H3
• InChIKey: CFKGXXNWAGBBFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,12-diethyl 5,11-dimethyl-4,10-dioxatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),5,8,11-pentaene-6,12-dicarboxylate
• IUPAC传统名: 6,12-diethyl 5,11-dimethyl-4,10-dioxatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),5,8,11-pentaene-6,12-dicarboxylate
• 别名: diethyl 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate

登记号

• MDL号: MFCD00387948
• PubChem SID: 164310860
• PubChem CID: 236769

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.411185
• LogD (pH = 7.4): 3.411185
• Log P: 3.411185
• 摩尔折射率: 87.5874 cm^3
• 极化性: 35.159176 Å^3
• 极化表面积: 78.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 187 - 189°C
• 疏水性(logP): 5.256

产品相关信息

• 纯度: 95%