Acetic acid 4'a-trifluoromethyl-3',4',4'a,5',6',8'a-hexahydro-1'H-spiro[[1,3]dioxolane-2,2'-naphthalen]-5'-yl ester | 136844-98-9

• 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: Acetic acid 4'a-trifluoromethyl-3',4',4'a,5',6',8'a-hexahydro-1'H-spiro[[1,3]dioxolane-2,2'-naphthalen]-5'-yl ester
• CAS: 136844-98-9
• 化学式: C₁₅H₁₉F₃O₄
• 分子量: 320.309
• InChiKey: OBKIVDKMDOODTG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.97
• 重原子数：
  22.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  44.76
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  Acetic acid 4'a-trifluoromethyl-3',4',4'a,5',6',8'a-hexahydro-1'H-spiro[[1,3]dioxolane-2,2'-naphthalen]-5'-yl ester 在 palladium on activated charcoal hydroxide 、 氢气 、 戴斯-马丁氧化剂 作用下， 生成 (4'aR,8'aR)-4'a-Trifluoromethyl-hexahydro-spiro[[1,3]dioxolane-2,2'-naphthalen]-5'-one
  参考文献：
  名称：

  Preparations of angularly trifluoromethylated compounds

  摘要：

  Angularly trifluoromethylated cis-bicyclic compounds were effectively produced by intramolecular radical and Michael addition reactions. As a typical target molecule, 19,19,19-trifluorosteroid was prepared using an angularly trifluoromethylated bicyclic compound.

  DOI：

  10.1016/s0040-4039(00)79887-x
• 作为产物：
  描述：

  Acetic acid (E)-4-iodo-1-(8-trifluoromethyl-1,4-dioxa-spiro[4.5]dec-6-en-8-yl)-but-3-enyl ester 在 偶氮二异丁腈 、 三正丁基氢锡 作用下， 以 苯 为溶剂， 以66%的产率得到Acetic acid 4'a-trifluoromethyl-3',4',4'a,5',6',8'a-hexahydro-1'H-spiro[[1,3]dioxolane-2,2'-naphthalen]-5'-yl ester
  参考文献：
  名称：

  Preparations of angularly trifluoromethylated compounds

  摘要：

  Angularly trifluoromethylated cis-bicyclic compounds were effectively produced by intramolecular radical and Michael addition reactions. As a typical target molecule, 19,19,19-trifluorosteroid was prepared using an angularly trifluoromethylated bicyclic compound.

  DOI：

  10.1016/s0040-4039(00)79887-x