2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetic acid

• ChemBase编号: 208406
• 分子式: C19H20O6
• 平均质量: 344.3585
• 单一同位素质量: 344.12598836
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: OC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C19H20O6/c1-19(2)7-6-12-13(25-19)8-14(23-9-15(20)21)16-10-4-3-5-11(10)18(22)24-17(12)16/h8H,3-7,9H2,1-2H3,(H,20,21)
• InChIKey: LAABIHDYTAFYQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetic acid
• IUPAC传统名: ({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)acetic acid

登记号

• PubChem SID: 164264316
• PubChem CID: 1783738

理论计算性质

• Acid pKa: 3.4171891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7322692
• LogD (pH = 7.4): -0.5951093
• Log P: 2.8033972
• 摩尔折射率: 88.9651 cm^3
• 极化性: 34.506725 Å^3
• 极化表面积: 82.06 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: Derivatives & analogs of Natural Compounds