(S)-3-(tert-butyldimethylsilyloxy)-5-(isopentyloxy)-5-oxopentanoic acid | 1207377-41-0

• 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: (S)-3-(tert-butyldimethylsilyloxy)-5-(isopentyloxy)-5-oxopentanoic acid
• 英文别名: (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methylbutoxy)-5-oxopentanoic acid
• CAS: 1207377-41-0
• 化学式: C₁₆H₃₂O₅Si
• 分子量: 332.513
• InChiKey: BZYKYBFMMIELEB-ZDUSSCGKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.83
• 重原子数：
  22
• 可旋转键数：
  11
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  72.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  异戊醇 、 3-(叔丁基二甲基硅氧基)戊二酸 在 Novozym 435 作用下， 以 异辛烷 为溶剂， 反应 24.0h， 以78%的产率得到(S)-3-(tert-butyldimethylsilyloxy)-5-(isopentyloxy)-5-oxopentanoic acid
  参考文献：
  名称：

  Enzymatic synthesis of (S)-glutaric acid monoesters aided by molecular docking

  摘要：

  An efficient enzymatic method for the synthesis of (S)-3-substituted glutaric acid monoesters which was aided by molecular docking has been described. The reaction was proceeded under mild conditions, and the desired products were afforded with up to 98% ee in the yield of 93%. The results demonstrate that molecular docking is efficient to facilitate selection of substrates in enzymatic reaction. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.11.008

文献信息

• Enzymatic synthesis of (S)-glutaric acid monoesters aided by molecular docking
  作者：Bo Wang、Ji Liu、Xiaoling Tang、Cheng Cheng、Jiali Gu、Liyan Dai、Hongwei Yu

  DOI：10.1016/j.tetlet.2009.11.008

  日期：2010.1

  An efficient enzymatic method for the synthesis of (S)-3-substituted glutaric acid monoesters which was aided by molecular docking has been described. The reaction was proceeded under mild conditions, and the desired products were afforded with up to 98% ee in the yield of 93%. The results demonstrate that molecular docking is efficient to facilitate selection of substrates in enzymatic reaction. (C) 2009 Elsevier Ltd. All rights reserved.