(1R,2R,6S,8R)-6-chloro-3,9,9-trimethyl-5-oxa-4-azatricyclo<6.1.0.0^2,6>non-3-ene | 156145-80-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑啉类
• 英文名称: (1R,2R,6S,8R)-6-chloro-3,9,9-trimethyl-5-oxa-4-azatricyclo<6.1.0.0^2,6>non-3-ene
• 英文别名: (1R,2R,4R,6S)-6-chloro-3,3,9-trimethyl-7-oxa-8-azatricyclo[4.3.0.02,4]non-8-ene
• CAS: 156145-80-1
• 化学式: C₁₀H₁₄ClNO
• 分子量: 199.68
• InChiKey: WHRIMMHWCQDTKD-IBCQBUCCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  21.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  甲醇 、 (1R,2R,6S,8R)-6-chloro-3,9,9-trimethyl-5-oxa-4-azatricyclo<6.1.0.0^2,6>non-3-ene 在 对甲苯磺酸 作用下， 以 苯 为溶剂， 反应 14.0h， 生成 (1R,2R,6R,8R)-6-methoxy-3,9,9-trimethyl-5-oxa-4-azatricyclo<6.1.0.0^2,6>non-3-ene
  参考文献：
  名称：

  Synthesis of new chiral heterocycles of the pyrazole and 2-isoxazoline types from (+)-3-carene.

  摘要：

  Preparation of chiral heterocyclic compounds of the pyrazole and 2-isoxazoline types starting from natural monoterpene hydrocarbon (+)-3-carene is described. Stereochemical assignment of the compounds synthesized is made by NMR spectroscopy and X-ray analysis together with the data obtained by molecular mechanics and quantum chemical calculations.

  DOI：

  10.1016/s0957-4166(00)86220-5
• 作为产物：
  描述：

  (1R,2R,6R,8R)-6-hydroxy-3,9,9-trimethyl-5-oxa-4-azatricyclo<6.1.0.0^2,6>non-3-ene 在 吡啶 、 氯化亚砜 作用下， 以 苯 为溶剂， 反应 8.0h， 生成 (1R,2R,6S,8R)-6-chloro-3,9,9-trimethyl-5-oxa-4-azatricyclo<6.1.0.0^2,6>non-3-ene
  参考文献：
  名称：

  Synthesis of new chiral heterocycles of the pyrazole and 2-isoxazoline types from (+)-3-carene.

  摘要：

  Preparation of chiral heterocyclic compounds of the pyrazole and 2-isoxazoline types starting from natural monoterpene hydrocarbon (+)-3-carene is described. Stereochemical assignment of the compounds synthesized is made by NMR spectroscopy and X-ray analysis together with the data obtained by molecular mechanics and quantum chemical calculations.

  DOI：

  10.1016/s0957-4166(00)86220-5

文献信息

• Synthesis of new chiral heterocycles of the pyrazole and 2-isoxazoline types from (+)-3-carene.
  作者：Sergey A. Popov、Alexey Yu. Denisov、Yuri V. Gatilov、Irina Yu. Bagryanskaya、Alexey V. Tkachev

  DOI：10.1016/s0957-4166(00)86220-5

  日期：1994.3

  Preparation of chiral heterocyclic compounds of the pyrazole and 2-isoxazoline types starting from natural monoterpene hydrocarbon (+)-3-carene is described. Stereochemical assignment of the compounds synthesized is made by NMR spectroscopy and X-ray analysis together with the data obtained by molecular mechanics and quantum chemical calculations.