(5E)-6-(4-hydroxy-3-methoxyphenyl)hex-5-ene-2,4-dione

• ChemBase编号: 170766
• 分子式: C13H14O4
• 平均质量: 234.24786
• 单一同位素质量: 234.08920893
• SMILES: c1(c(ccc(c1)/C=C/C(=O)CC(=O)C)O)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)C)ccc1O
• InChI: InChI=1S/C13H14O4/c1-9(14)7-11(15)5-3-10-4-6-12(16)13(8-10)17-2/h3-6,8,16H,7H2,1-2H3/b5-3+
• InChIKey: SQDOMQCCCHMXBP-HWKANZROSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-6-(4-hydroxy-3-methoxyphenyl)hex-5-ene-2,4-dione
• IUPAC传统名: (5E)-6-(4-hydroxy-3-methoxyphenyl)hex-5-ene-2,4-dione
• 别名: (E)-6-(4-Hydroxy-3-methoxyphenyl)hex-5-ene-2,4-dione; (5E)-6-(4-Hydroxy-3-methoxyphenyl)-5-hexene-2,4-dione

登记号

• CAS号: 189181-53-1
• PubChem SID: 164226676
• PubChem CID: 10489861

理论计算性质

• Acid pKa: 8.906739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2261593
• LogD (pH = 7.4): 2.212978
• Log P: 2.226329
• 摩尔折射率: 64.9503 cm^3
• 极化性: 24.486275 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Dimethyl Formamide; Ethyl Acetate; Methanol
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - H946385

Curcumin (C838500) and gingerdione derivative. A possible human glyoxalase I inhibitor. Flavor modifier.

参考文献

• Yuan, M. et al.; Bioorg. Med. Chem. 19, 1189 (2011)
• Ley, J. et al.; J. Agr. Food Chem. 56, 6656 (2008)