2,2-diisopropyl-5-(2,3-epoxypropoxy)-1,3-benzodioxole

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: 2,2-diisopropyl-5-(2,3-epoxypropoxy)-1,3-benzodioxole
• 英文别名: 5-(Oxiran-2-ylmethoxy)-2,2-di(propan-2-yl)-1,3-benzodioxole；5-(oxiran-2-ylmethoxy)-2,2-di(propan-2-yl)-1,3-benzodioxole
• 化学式: C₁₆H₂₂O₄
• 分子量: 278.348
• InChiKey: COKKTJOAQLICHA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  40.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  异丙胺 、 2,2-diisopropyl-5-(2,3-epoxypropoxy)-1,3-benzodioxole 以65%的产率得到2,2-diisopropyl-5-(2-hydroxy-3-isopropylaminopropoxy)-1,3-benzodioxole
  参考文献：
  名称：

  Electron impact mass spectrometry of some benzodioxole derivatives of pharmacological interest, their synthons and synthetic intermediates

  摘要：

  AbstractThe mass spectrometric behaviour of two newly synthesized β‐blocking benzodioxole derivatives, their synthons and synthetic intermediates has been studied in detail with the aid of exact mass measurements, linked scans, collisionally activated decomposition mass analysed ion kinetic energy spectra and deuterium labelling experiments. A retrosynthetic process, leading to the original synthons, is described.

  DOI：

  10.1002/oms.1210191007
• 作为产物：
  描述：

  2,2-diisopropyl-5-formyl-1,3-benzodioxole 在 sodium hydroxide 、 甲酸 、 双氧水 、 十六烷基三甲基溴化铵 作用下， 反应 26.0h， 生成 2,2-diisopropyl-5-(2,3-epoxypropoxy)-1,3-benzodioxole
  参考文献：
  名称：

  Electron impact mass spectrometry of some benzodioxole derivatives of pharmacological interest, their synthons and synthetic intermediates

  摘要：

  AbstractThe mass spectrometric behaviour of two newly synthesized β‐blocking benzodioxole derivatives, their synthons and synthetic intermediates has been studied in detail with the aid of exact mass measurements, linked scans, collisionally activated decomposition mass analysed ion kinetic energy spectra and deuterium labelling experiments. A retrosynthetic process, leading to the original synthons, is described.

  DOI：

  10.1002/oms.1210191007