ethyl 5-hydroxy-6,10-dimethoxy-2-(1,1,2,2-tetrafluoroethyl)-4,5-dihydro-2,5-methanofuro[3,2-h][1,3]benzoxathiepine-4-carboxylate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: ethyl 5-hydroxy-6,10-dimethoxy-2-(1,1,2,2-tetrafluoroethyl)-4,5-dihydro-2,5-methanofuro[3,2-h][1,3]benzoxathiepine-4-carboxylate
• 英文别名: Ethyl 1-hydroxy-3,9-dimethoxy-12-(1,1,2,2-tetrafluoroethyl)-7,11-dioxa-13-thiatetracyclo[10.2.1.0~2,10~.0~4,8~]pentadeca-2(10),3,5,8-tetraene-14-carboxylate；ethyl 1-hydroxy-3,9-dimethoxy-12-(1,1,2,2-tetrafluoroethyl)-7,11-dioxa-13-thiatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene-14-carboxylate
• 化学式: C₁₉H₁₈F₄O₇S
• mdl: MFCD02925433
• 分子量: 466.407
• InChiKey: HSTSJRSSHFKGQN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  31
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  113
• 氢给体数：
  1
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  凯林酮 在 盐酸 、 lithium hydride 、 三乙胺 作用下， 以 四氢呋喃 、 溶剂黄146 为溶剂， 反应 48.08h， 生成 ethyl 5-hydroxy-6,10-dimethoxy-2-(1,1,2,2-tetrafluoroethyl)-4,5-dihydro-2,5-methanofuro[3,2-h][1,3]benzoxathiepine-4-carboxylate
  参考文献：
  名称：

  7-Polyfluoroalkylnorkhellins: synthesis and reactions with alkyl mercaptoacetates

  摘要：

  New R-F-containing benzofuran derivatives of 2-oxa-7-thiabicyclo[3.2.1]octane and dihydrothienopsoralens were synthesized from 7-polyfluoroalkylnorkhellins and alkyl mercaptoacetates. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(03)00252-7

文献信息

• Reactions of 7-polyfluoroalkylnorkhellins with alkyl mercaptoacetates: a simple synthesis of dihydrothienopsoralens and benzofuran derivatives of 2-oxa-7-thiabicyclo[3.2.1]octane
  作者：Vyacheslav Ya Sosnovskikh、Boris I Usachev

  DOI：10.1016/s0040-4039(01)00948-0

  日期：2001.7

  New fluoro-containing derivatives of khellin were synthesized from 7-polyfluoroalkylnorkhellins and alkyl mercaptoacetates. (C) 2001 Elsevier Science Ltd. All rights reserved.
• 7-Polyfluoroalkylnorkhellins: synthesis and reactions with alkyl mercaptoacetates
  作者：Vyacheslav Ya Sosnovskikh、Boris I Usachev、Ivan I Vorontsov

  DOI：10.1016/s0040-4020(03)00252-7

  日期：2003.3

  New R-F-containing benzofuran derivatives of 2-oxa-7-thiabicyclo[3.2.1]octane and dihydrothienopsoralens were synthesized from 7-polyfluoroalkylnorkhellins and alkyl mercaptoacetates. (C) 2003 Elsevier Science Ltd. All rights reserved.