2-[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)acetamido]acetic acid

• ChemBase编号: 216697
• 分子式: C21H23NO7
• 平均质量: 401.40982
• 单一同位素质量: 401.14745208
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)NCC(=O)O
• InChI: InChI=1S/C21H23NO7/c1-21(2)7-6-13-14(29-21)8-15(27-10-16(23)22-9-17(24)25)18-11-4-3-5-12(11)20(26)28-19(13)18/h8H,3-7,9-10H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: LIMDAHSHZPXTMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[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)acetamido]acetic acid
• IUPAC传统名: [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)acetamido]acetic acid

登记号

• PubChem SID: 164272607
• PubChem CID: 8016280

理论计算性质

• Acid pKa: 2.8269603
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.91925514
• LogD (pH = 7.4): -1.7937583
• Log P: 1.6981139
• 摩尔折射率: 101.7686 cm^3
• 极化性: 39.4468 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