2-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]acetic acid

• ChemBase编号: 217369
• 分子式: C22H25NO7
• 平均质量: 415.4364
• 单一同位素质量: 415.16310215
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)NCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2)NCC(=O)O
• InChI: InChI=1S/C22H25NO7/c1-22(2)8-7-14-15(30-22)9-16(28-11-17(24)23-10-18(25)26)19-12-5-3-4-6-13(12)21(27)29-20(14)19/h9H,3-8,10-11H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: LVTREXGAGXABOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]acetic acid
• IUPAC传统名: [2-({5,5-dimethyl-17-oxo-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-9-yl}oxy)acetamido]acetic acid

登记号

• PubChem SID: 164273279
• PubChem CID: 8016730

理论计算性质

• Acid pKa: 2.8269653
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.47468212
• LogD (pH = 7.4): -1.3491892
• Log P: 2.1426826
• 摩尔折射率: 106.3696 cm^3
• 极化性: 41.275227 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 5
• 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