hydroperoxycacalone | 74147-18-5

• 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: hydroperoxycacalone
• 英文别名: cacalone hydroperoxide；(4R,5S)-4-hydroperoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one
• CAS: 74147-18-5
• 化学式: C₁₅H₁₈O₄
• 分子量: 262.306
• InChiKey: NAOKEFZJWMYSRS-VXJOIVPMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  19
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  59.7
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  hydroperoxycacalone 在 三苯基膦 作用下， 以 苯 为溶剂， 反应 1.0h， 以1.7 mg的产率得到cacalone
  参考文献：
  名称：

  Chemical and genetic diversity of Ligularia virgaurea collected in northern Sichuan and adjacent areas of China. Isolation of 13 new compounds

  摘要：

  Root chemicals and DNA sequences were analyzed for Ligularia virgaurea collected in the northern Sichuan Province and adjacent areas of China. Thirty-eight samples were found to contain five chemotypes, two known and three new ones. From samples of the new chemotypes, 13 new compounds were isolated, including 3 sesquiterpene dimers and some rearranged eremophilanes. The DNA sequences suggested that the chemotype differentiation had a genetic origin. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.09.042