(S)-(+)-methyl 2-methoxy-1-methyl-2,5-cyclohexadiene-1-carboxylate | 237388-45-3

• 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: (S)-(+)-methyl 2-methoxy-1-methyl-2,5-cyclohexadiene-1-carboxylate
• 英文别名: methyl (1S)-2-methoxy-1-methylcyclohexa-2,5-diene-1-carboxylate
• CAS: 237388-45-3
• 化学式: C₁₀H₁₄O₃
• 分子量: 182.219
• InChiKey: XEAHHFSAXFVLRR-JTQLQIEISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (S)-(+)-methyl 2-methoxy-1-methyl-2,5-cyclohexadiene-1-carboxylate 在 重铬酸吡啶 作用下， 以 氯仿 为溶剂， 反应 24.0h， 生成 (S)-2-Methoxy-1-methyl-4-oxo-cyclohexa-2,5-dienecarboxylic acid methyl ester
  参考文献：
  名称：

  PLE and HLE catalyzed reverse enantiomeric separation of (±)-methyl-2-methoxy-1-methyl-2,5-cyclohexadiene-1-carboxylate derivatives

  摘要：

  We describe the diversities of hydrolase-type enzymes PLE and HLE on the hydrolysis of (+/-)-methyl-2-methoxy-1 -methyl-2,5-cyclohexadiene-1-carboxylate and (+/-)-methyl-2-methoxy-1 -methyl-2,5-cyclohexadiene-4-one-1-carboxylate to afford both enantiomers with 92-96% ee. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(99)00080-4
• 作为产物：
  描述：

  (+/-)-methyl 2-methoxy-1-methyl-2,5-cyclohexadiene-1-carboxylate 生成 (S)-(+)-methyl 2-methoxy-1-methyl-2,5-cyclohexadiene-1-carboxylate
  参考文献：
  名称：

  PLE and HLE catalyzed reverse enantiomeric separation of (±)-methyl-2-methoxy-1-methyl-2,5-cyclohexadiene-1-carboxylate derivatives

  摘要：

  We describe the diversities of hydrolase-type enzymes PLE and HLE on the hydrolysis of (+/-)-methyl-2-methoxy-1 -methyl-2,5-cyclohexadiene-1-carboxylate and (+/-)-methyl-2-methoxy-1 -methyl-2,5-cyclohexadiene-4-one-1-carboxylate to afford both enantiomers with 92-96% ee. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(99)00080-4