ethyl 2,6,7-trihydroxy-4,9-dioxodeca-2,5,7-trienoate

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: ethyl 2,6,7-trihydroxy-4,9-dioxodeca-2,5,7-trienoate
• 英文别名: ethyl (2Z,4Z,7Z)-2,4,7-trihydroxy-6,9-dioxodeca-2,4,7-trienoate；ethyl (2Z,5Z,7Z)-2,6,7-trihydroxy-4,9-dioxodeca-2,5,7-trienoate
• 化学式: C₁₂H₁₄O₇
• 分子量: 270.239
• InChiKey: PQKYGPATTZJOPH-MAZCPUENSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  19
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  121
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  草酸二乙酯 、 丙酮 在 sodium 作用下， 以 苯 为溶剂， 反应 3.0h， 以27%的产率得到ethyl 2,6,7-trihydroxy-4,9-dioxodeca-2,5,7-trienoate
  参考文献：
  名称：

  2,6,7-Trihydroxy-4,9-dioxodeca-2,5,7-trienoic and 2-hydroxy-2-(3-hydroxy-4-methyl-2,5-dioxocyclopent-3-en-1-ylidene)acetic acid esters: Synthesis and structural specificity

  摘要：

  Claisen condensation of acetone and butan-2-one with diethyl oxalate in the presence of metallic sodium leads to the formation of ethyl 2,6,7-trihydroxy-4,9-dioxodeca-2,5,7-trienoate and ethyl 2-hydroxy-2-(3-hydroxy-4-methyl-2,5-dioxocyclopent-3-en-1-ylidene)acetate, respectively.

  DOI：

  10.1134/s107042800610006x

文献信息

• Synthesis and structure of 2,6,7-trihydroxy-4,9-dioxodeca-2,5,7-trienoic acid esters
  作者：E. M. Mozgunova、V. O. Koz’minykh、P. P. Mukovoz、E. N. Koz’minykh

  DOI：10.1134/s1070428015010030

  日期：2015.1

  2,6,7-Trihydroxy-4,9-dioxodeca-2,5,7-trienoic acid esters and the corresponding sodium enolates were synthesized by condensation of acetone with dialkyl oxalates, and their structure was determined on the basis of IR, UV, and 1H NMR spectral data.