ethyl 12-hydroxy-3-oxo-8-oxatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4-carboxylate

• ChemBase编号: 185551
• 分子式: C15H14O5
• 平均质量: 274.26866
• 单一同位素质量: 274.08412355
• SMILES: c12C(=O)C(C(=O)OCC)CCc1oc1c2cc(cc1)O
• Canonical SMILES: CCOC(=O)C1CCc2c(C1=O)c1cc(O)ccc1o2
• InChI: InChI=1S/C15H14O5/c1-2-19-15(18)9-4-6-12-13(14(9)17)10-7-8(16)3-5-11(10)20-12/h3,5,7,9,16H,2,4,6H2,1H3
• InChIKey: APPHNMWVOOQXRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 12-hydroxy-3-oxo-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraene-4-carboxylate
• IUPAC传统名: ethyl 12-hydroxy-3-oxo-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraene-4-carboxylate

登记号

• PubChem SID: 164241461
• PubChem CID: 3700095

理论计算性质

• Acid pKa: 8.861192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1379695
• LogD (pH = 7.4): 2.1234283
• Log P: 2.1381574
• 摩尔折射率: 70.9896 cm^3
• 极化性: 28.307936 Å^3
• 极化表面积: 76.74 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: Rare Derivatives of Natural Compounds