((4aR,6R,6aS,7R,8S,9S,11aS,11bS,14R)-6,7-dihydroxy-4,4-dimethyl-14-((phenoxycarbonothioyl)oxy)dodecahydro-1H-6,11b-(epoxymethano)-6a,9-methanocyclohepta[a]naphthalen-8-yl)methyl acetate | 1215081-03-0

• 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: ((4aR,6R,6aS,7R,8S,9S,11aS,11bS,14R)-6,7-dihydroxy-4,4-dimethyl-14-((phenoxycarbonothioyl)oxy)dodecahydro-1H-6,11b-(epoxymethano)-6a,9-methanocyclohepta[a]naphthalen-8-yl)methyl acetate
• CAS: 1215081-03-0
• 化学式: C₂₉H₃₈O₇S
• 分子量: 530.683
• InChiKey: CTRPKMUVFUJULB-ILZJXXPMSA-N

物化性质

• 沸点：
  639.6±65.0 °C(predicted)
• 密度：
  1.33±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.24
• 重原子数：
  37.0
• 可旋转键数：
  4.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.72
• 拓扑面积：
  94.45
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  ((4aR,6R,6aS,7R,8S,9S,11aS,11bS,14R)-6,7-dihydroxy-4,4-dimethyl-14-((phenoxycarbonothioyl)oxy)dodecahydro-1H-6,11b-(epoxymethano)-6a,9-methanocyclohepta[a]naphthalen-8-yl)methyl acetate 在 偶氮二异丁腈 、 三正丁基氢锡 作用下， 以 甲苯 为溶剂， 反应 0.17h， 以61%的产率得到((4aR,6R,6aS,7R,8S,9R,11aS,11bS)-6,7-dihydroxy-4,4-dimethyldodecahydro-1H-6,11b-(epoxymethano)-6a,9-methanocyclohepta[a]naphthalen-8-yl)methyl acetate
  参考文献：
  名称：

  Formal synthesis of semiaquilegin A

  摘要：

  A formal synthesis of semiaquilegin A is achieved starting from readily available oridonin in 19 linear steps. The absolute configuration of the natural product has been established. A variety of useful analogues were prepared through this synthetic route. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.12.118
• 作为产物：
  描述：

  ((4aR,6R,6aR,7R,8S,9S,11aS,11bS,14R)-6,7,14-trihydroxy-4,4-dimethyldodecahydro-1H-6,11b-(epoxymethano)-6a,9-methanocyclohepta[a]naphthalen-8-yl)methyl acetate 、 硫代氯甲酸苯酯 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 反应 15.5h， 以45%的产率得到((4aR,6R,6aS,7R,8S,9S,11aS,11bS,14R)-6,7-dihydroxy-4,4-dimethyl-14-((phenoxycarbonothioyl)oxy)dodecahydro-1H-6,11b-(epoxymethano)-6a,9-methanocyclohepta[a]naphthalen-8-yl)methyl acetate
  参考文献：
  名称：

  Formal synthesis of semiaquilegin A

  摘要：

  A formal synthesis of semiaquilegin A is achieved starting from readily available oridonin in 19 linear steps. The absolute configuration of the natural product has been established. A variety of useful analogues were prepared through this synthetic route. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.12.118