2-(trimethylsilyl)ethyl (1R,3aR,4S,4aR,7R,7aR,8aS)-8a-((((2R,6S,7R)-4-(2-chloroallyl)-6-hydroxy-2-methyl-1,4-oxazepan-7-yl)oxy)methyl)-4-(1,3-dioxolan-2-yl)-3-isopropyl-7-methyl-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylate | 487040-88-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 2-(trimethylsilyl)ethyl (1R,3aR,4S,4aR,7R,7aR,8aS)-8a-((((2R,6S,7R)-4-(2-chloroallyl)-6-hydroxy-2-methyl-1,4-oxazepan-7-yl)oxy)methyl)-4-(1,3-dioxolan-2-yl)-3-isopropyl-7-methyl-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylate
• CAS: 487040-88-0
• 化学式: C₃₆H₅₈ClNO₇Si
• 分子量: 680.398
• InChiKey: XTFOENKEUFYKHN-TVJTXDQGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.06
• 重原子数：
  46.0
• 可旋转键数：
  11.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  86.69
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  2-(trimethylsilyl)ethyl (1R,3aR,4S,4aR,7R,7aR,8aS)-8a-((((2R,6S,7R)-4-(2-chloroallyl)-6-hydroxy-2-methyl-1,4-oxazepan-7-yl)oxy)methyl)-4-(1,3-dioxolan-2-yl)-3-isopropyl-7-methyl-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylate 在 二硫化碳 、 sodium hydride 、 碘甲烷 、 偶氮二异丁腈 、 三正丁基氢锡 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 生成
  参考文献：
  名称：

  Sordarin Oxazepine Derivatives as Potent Antifungal Agents

  摘要：

  The synthesis and biological activity of sordarin oxazepine derivatives are described. The key step features a regioselective oxidation of an unprotected triol followed by double reductive amination to afford the ring-closed products. The spectrum of antifungal activity for these novel derivatives includes coverage of Candida albicans, Candida glabrata, and Cryptococcus neoformans. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00529-2
• 作为产物：
  描述：

  2-氯烯丙胺 、 在 sodium periodate 、 碳酸氢钠 、 sodium cyanoborohydride 作用下， 以 甲醇 、 乙腈 为溶剂， 反应 2.0h， 生成 2-(trimethylsilyl)ethyl (1R,3aR,4S,4aR,7R,7aR,8aS)-8a-((((2R,6S,7R)-4-(2-chloroallyl)-6-hydroxy-2-methyl-1,4-oxazepan-7-yl)oxy)methyl)-4-(1,3-dioxolan-2-yl)-3-isopropyl-7-methyl-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylate
  参考文献：
  名称：

  Sordarin Oxazepine Derivatives as Potent Antifungal Agents

  摘要：

  The synthesis and biological activity of sordarin oxazepine derivatives are described. The key step features a regioselective oxidation of an unprotected triol followed by double reductive amination to afford the ring-closed products. The spectrum of antifungal activity for these novel derivatives includes coverage of Candida albicans, Candida glabrata, and Cryptococcus neoformans. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00529-2