methoxymethyl (1S,4aS,10aR)-1,4a-dimethyl-6-((2-methylbenzyl)oxy)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate | 1080503-12-3

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: methoxymethyl (1S,4aS,10aR)-1,4a-dimethyl-6-((2-methylbenzyl)oxy)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate
• CAS: 1080503-12-3
• 化学式: C₂₇H₃₄O₄
• 分子量: 422.565
• InChiKey: FHMUCHPPAOWNOL-IEUSDUHPSA-N

物化性质

• 沸点：
  531.5±50.0 °C(predicted)
• 密度：
  1.103±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.73
• 重原子数：
  31.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  44.76
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  methoxymethyl (1S,4aS,10aR)-1,4a-dimethyl-6-((2-methylbenzyl)oxy)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate 在 盐酸 作用下， 以 四氢呋喃 、 水 为溶剂， 生成 (1S,4aS,10aR)-1,4a-dimethyl-6-[(2-methylphenyl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
  参考文献：
  名称：

  Design, synthesis and characterization of podocarpate derivatives as openers of BK channels

  摘要：

  We found that the podocarpic acid structure provides a new scaffold for chemical modulators of large-conductance calcium-activated K+ channels (BK channels). Structure-activity analysis indicates the importance of both the arrangement (i. e., location and orientation) of the carboxylic acid functionality of ring A and the hydrophobic region of ring C for expression of BK channel-opening activity. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.081
• 作为产物：
  描述：

  (1S,4aS,10aR)-6-Hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-phenanthrene-1-carboxylic acid methoxymethyl ester 、 2-甲基苄溴 在 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 methoxymethyl (1S,4aS,10aR)-1,4a-dimethyl-6-((2-methylbenzyl)oxy)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate
  参考文献：
  名称：

  Design, synthesis and characterization of podocarpate derivatives as openers of BK channels

  摘要：

  We found that the podocarpic acid structure provides a new scaffold for chemical modulators of large-conductance calcium-activated K+ channels (BK channels). Structure-activity analysis indicates the importance of both the arrangement (i. e., location and orientation) of the carboxylic acid functionality of ring A and the hydrophobic region of ring C for expression of BK channel-opening activity. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.081