[(1R,3aR,4R,7aR)-1-((R)-1,5-Dimethyl-hexyl)-4,7a-dimethyl-octahydro-inden-4-yl]-methanol | 755002-35-8

• 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: [(1R,3aR,4R,7aR)-1-((R)-1,5-Dimethyl-hexyl)-4,7a-dimethyl-octahydro-inden-4-yl]-methanol
• CAS: 755002-35-8
• 化学式: C₂₀H₃₈O
• 分子量: 294.521
• InChiKey: ATXOJGDLDDNANZ-SWBPCFCJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.66
• 重原子数：
  21.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  20.23
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  [(1R,3aR,4R,7aR)-1-((R)-1,5-Dimethyl-hexyl)-4,7a-dimethyl-octahydro-inden-4-yl]-methanol 在 钯 四氮唑 、 氢气 、 间氯过氧苯甲酸 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 20.0h， 生成 Phosphoric acid mono-[(1R,3aR,4R,7aR)-1-((R)-1,5-dimethyl-hexyl)-4,7a-dimethyl-octahydro-inden-4-ylmethyl] ester
  参考文献：
  名称：

  Design and synthesis of novel Cdc25A-inhibitors having phosphate group as a hydrophilic residue

  摘要：

  Compounds (6a-e) were synthesized by phosphorylation of hydrophobic perhydroindan derivatives derived from vitamin D-3, and were found to show strong inhibitory activity towards dual-specificity phosphatase Cdc25A (IC50 = 0.7-24.5 muM). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.083
• 作为产物：
  描述：

  (1R,3aS,4S,7aR)-1-((R)-1,5-Dimethyl-hexyl)-4,7a-dimethyl-4-vinyl-octahydro-indene 在 吡啶 、 臭氧 、 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 生成 [(1R,3aR,4R,7aR)-1-((R)-1,5-Dimethyl-hexyl)-4,7a-dimethyl-octahydro-inden-4-yl]-methanol
  参考文献：
  名称：

  Design and synthesis of novel Cdc25A-inhibitors having phosphate group as a hydrophilic residue

  摘要：

  Compounds (6a-e) were synthesized by phosphorylation of hydrophobic perhydroindan derivatives derived from vitamin D-3, and were found to show strong inhibitory activity towards dual-specificity phosphatase Cdc25A (IC50 = 0.7-24.5 muM). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.05.083