[(1S,2S,4S,5S,10S,12S,14S,15S,16R,17R)-12-hydroxy-4,7,17-trimethyl-13-methylidene-8-oxo-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadec-6-en-16-yl] (2S)-2-methylbutanoate | 1245512-38-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氧杂环己烷
• 英文名称: [(1S,2S,4S,5S,10S,12S,14S,15S,16R,17R)-12-hydroxy-4,7,17-trimethyl-13-methylidene-8-oxo-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadec-6-en-16-yl] (2S)-2-methylbutanoate
• CAS: 1245512-38-2
• 化学式: C₂₅H₃₂O₇
• 分子量: 444.525
• InChiKey: HMZUFGKKTTZTIX-RVZDYBISSA-N

物化性质

• 熔点：
  152-153 °C(Solv: isopropanol (67-63-0))
• 沸点：
  616.2±55.0 °C(Predicted)
• 密度：
  1.32±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  32
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  97.9
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  [(1S,2S,4S,5S,10S,12S,14S,15S,16R,17R)-12-hydroxy-4,7,17-trimethyl-13-methylidene-8-oxo-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadec-6-en-16-yl] (2S)-2-methylbutanoate 在 氢氧化钾 、 水 作用下， 以 1,4-二氧六环 为溶剂， 反应 3.0h， 生成 (S)-(+)-2-甲基丁酸
  参考文献：
  名称：

  A crotofolane-type diterpenoid and a rearranged nor-crotofolane-type diterpenoid with a new skeleton from the stems of Croton cascarilloides

  摘要：

  From the stems of Croton cascarilloides collected in the Okinawa Islands, a structurally rare crotofolane-type diterpenoid (1) and a rearranged nor-crotofalane, a new skeletal diterpenoid (2) were isolated The structures were determined by X-ray crystallographic analyses, establishing their absolute stereostructures for the first time Compound 2 was probably biosynthesized from 1 through several steps, such as decarboxylation, oxidation, C-C bond migration (c) 2010 Elsevier Ltd All rights reserved

  DOI：

  10.1016/j.tetlet.2010.06.033