6,12-dimethyl 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: 185914
• 分子式: C16H14O6
• 平均质量: 302.27876
• 单一同位素质量: 302.07903817
• SMILES: c1(c2c(oc1C)cc1c(c(oc1c2)C)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)oc2c1cc1oc(c(c1c2)C(=O)OC)C
• InChI: InChI=1S/C16H14O6/c1-7-13(15(17)19-3)9-5-12-10(6-11(9)21-7)14(8(2)22-12)16(18)20-4/h5-6H,1-4H3
• InChIKey: BBHYQYNYQCHBGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,12-dimethyl 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-dimethyl 5,11-dimethyl-4,10-dioxatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),5,8,11-pentaene-6,12-dicarboxylate

登记号

• PubChem SID: 164241824
• PubChem CID: 720688

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6975691
• LogD (pH = 7.4): 2.6975691
• Log P: 2.6975691
• 摩尔折射率: 78.0902 cm^3
• 极化性: 31.482042 Å^3
• 极化表面积: 78.88 Å^2
• 可自由旋转的化学键: 4
• 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