3-((1E,3Z)-3,4-Bis-methoxycarbonyl-1-pyrrolidin-1-yl-buta-1,3-dienyl)-4-methyl-cyclohex-3-ene-1,1-dicarboxylic acid diethyl ester | 190505-36-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 3-((1E,3Z)-3,4-Bis-methoxycarbonyl-1-pyrrolidin-1-yl-buta-1,3-dienyl)-4-methyl-cyclohex-3-ene-1,1-dicarboxylic acid diethyl ester
• CAS: 190505-36-3
• 化学式: C₂₅H₃₅NO₈
• 分子量: 477.555
• InChiKey: DZTIYRWKYCOBHH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.85
• 重原子数：
  34.0
• 可旋转键数：
  9.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  108.44
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  3-((1E,3Z)-3,4-Bis-methoxycarbonyl-1-pyrrolidin-1-yl-buta-1,3-dienyl)-4-methyl-cyclohex-3-ene-1,1-dicarboxylic acid diethyl ester 反应 0.5h， 以80%的产率得到8a-Methyl-4-pyrrolidin-1-yl-3,7,8,8a-tetrahydro-5H-naphthalene-1,2,6,6-tetracarboxylic acid diethyl ester dimethyl ester
  参考文献：
  名称：

  A New Approach to the Synthesis of Cortical Steroids

  摘要：

  AbstractA new bondset for cortical steroid synthesis is developed from the dual concepts of convergent assembly and multiple construction. A short synthesis on this bondset is presented in which the final bond construction by electrocyclization took an unwanted course. Stereocontrol is discussed separately.

  DOI：

  10.1002/jccs.199700022
• 作为产物：
  描述：

  bis-(3-oxo-butyl)-malonic acid diethyl ester 在 对甲苯磺酸 作用下， 以 苯 为溶剂， 反应 64.0h， 生成 3-((1E,3Z)-3,4-Bis-methoxycarbonyl-1-pyrrolidin-1-yl-buta-1,3-dienyl)-4-methyl-cyclohex-3-ene-1,1-dicarboxylic acid diethyl ester
  参考文献：
  名称：

  A New Approach to the Synthesis of Cortical Steroids

  摘要：

  AbstractA new bondset for cortical steroid synthesis is developed from the dual concepts of convergent assembly and multiple construction. A short synthesis on this bondset is presented in which the final bond construction by electrocyclization took an unwanted course. Stereocontrol is discussed separately.

  DOI：

  10.1002/jccs.199700022