| 131352-49-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 131352-49-3
• 化学式: C₁₄H₁₄O₅S₃
• 分子量: 358.46
• InChiKey: KILORRBOHFSPBP-CYBMUJFWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.68
• 重原子数：
  22.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  77.51
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  以 四氢呋喃 为溶剂， 反应 14.0h， 生成 1,6,7,7a-Tetrahydro-1-(2-methylpropyl)-2,4,5-trithia-1-azacyclopentindene 2,2,5,5-tetraoxide
  参考文献：
  名称：

  An asymmetric synthesis of MK-0417. Observations on oxazaborolidine-catalyzed reductions

  摘要：

  Enantiomerically pure MK-0417 has been prepared in nine steps from thiophene. The key reactions in the sequence were an oxazaborolidine-catalyzed borane reduction followed by a tosylation/amine displacement. The borane reduction was studied in detail, and observations regarding substituents on the oxazaborolidine catalyst and the intricacies of the reaction are reported, as well as a mild method for recovering the enantiomerically pure amino alcohol derived from the catalyst.

  DOI：

  10.1021/jo00002a050
• 作为产物：
  描述：

  (R)-(+)-5,6-Dihydro-4H-thieno<2,3-b>thiopyran-4-ol 7,7-Dioxide 、 对甲苯磺酰氯 在 sodium acetylide 作用下， 生成
  参考文献：
  名称：

  An asymmetric synthesis of MK-0417. Observations on oxazaborolidine-catalyzed reductions

  摘要：

  Enantiomerically pure MK-0417 has been prepared in nine steps from thiophene. The key reactions in the sequence were an oxazaborolidine-catalyzed borane reduction followed by a tosylation/amine displacement. The borane reduction was studied in detail, and observations regarding substituents on the oxazaborolidine catalyst and the intricacies of the reaction are reported, as well as a mild method for recovering the enantiomerically pure amino alcohol derived from the catalyst.

  DOI：

  10.1021/jo00002a050