2-({4-butyl-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetic acid

• ChemBase编号: 119784
• 分子式: C20H24O6
• 平均质量: 360.40096
• 单一同位素质量: 360.15728849
• SMILES: c12c(c(cc(=O)o2)CCCC)c(cc2c1CCC(O2)(C)C)OCC(=O)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)O)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C20H24O6/c1-4-5-6-12-9-17(23)25-19-13-7-8-20(2,3)26-14(13)10-15(18(12)19)24-11-16(21)22/h9-10H,4-8,11H2,1-3H3,(H,21,22)
• InChIKey: KEVJZCYQFPYPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-butyl-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetic acid
• IUPAC传统名: ({4-butyl-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetic acid
• 别名: 2-((4-butyl-8,8-dimethyl-2-oxo-2,8,9,10-tetrahydropyrano[2,3-f]chromen-5-yl)oxy)acetic acid

登记号

• PubChem SID: 162108173
• PubChem CID: 8016264

理论计算性质

• Acid pKa: 3.4419723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7133237
• LogD (pH = 7.4): 0.36879188
• Log P: 3.7607098
• 摩尔折射率: 95.6122 cm^3
• 极化性: 37.05531 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 6
• 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