3,7-dimethyl 2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate

• ChemBase编号: 183723
• 分子式: C13H16O6
• 平均质量: 268.26254
• 单一同位素质量: 268.09468823
• SMILES: C1(C(=O)C2CC(C(=O)C(C1)C2)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C1CC2CC(C1=O)CC(C2=O)C(=O)OC
• InChI: InChI=1S/C13H16O6/c1-18-12(16)8-4-6-3-7(10(8)14)5-9(11(6)15)13(17)19-2/h6-9H,3-5H2,1-2H3
• InChIKey: NVJWINZXUQDIDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl 2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
• IUPAC传统名: 3,7-dimethyl 2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate

登记号

• PubChem SID: 164239633
• PubChem CID: 3248860

理论计算性质

• Acid pKa: 9.228933
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.603524
• LogD (pH = 7.4): 1.597257
• Log P: 1.1369377
• 摩尔折射率: 62.9582 cm^3
• 极化性: 25.058882 Å^3
• 极化表面积: 86.74 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: Rare Derivatives of Natural Compounds