(2S,3S)-2,3,6-trimethylhept-6-enal | 1268032-97-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (2S,3S)-2,3,6-trimethylhept-6-enal
• CAS: 1268032-97-8
• 化学式: C₁₀H₁₈O
• 分子量: 154.252
• InChiKey: QVDCZXGYZWFRHM-VHSXEESVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  11
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  (2S,3S)-2,3,6-trimethylhept-6-enal 在 2,6-二甲基吡啶 、 四氯化钛 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 12.5h， 生成 [(1E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (3S,6R,7S,8S,9S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,9,12-hexamethyl-5-oxo-7-triethylsilyloxytridec-12-enoate
  参考文献：
  名称：

  Epothilone D and its 9-Methyl analogues: Combinatorial syntheses, conformation, and biological activities

  摘要：

  Epothilone D (Epo D) and its 9-Methyl conformational analogues were synthesized through a highly efficient combinatorial approach. The fragment E was synthesized in 11 total steps with 6 longest linear steps, and each aldehyde B was prepared via a 3-step sequence. Starting from the common precursor E and a suitable aldehydes B, each target molecule were obtained in only 4 steps. The 9-(S)-epo D and 9-(R)-epo D demonstrated significant difference in inhibition activities against cancer cell lines and in conformational analysis. (C) 2013 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.08.003
• 作为产物：
  描述：

  (2S,3S)-1-((3aR,6S,7aS)-8,8-dimethyl-2,2-dioxidotetrahydro-3H-3a,6-methanobenzo[c]isothiazol-1(4H)-yl)-2,3,6-trimethylhept-6-en-1-one 在 二异丁基氢化铝 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 生成 (2S,3S)-2,3,6-trimethylhept-6-enal
  参考文献：
  名称：

  Epothilone D and its 9-Methyl analogues: Combinatorial syntheses, conformation, and biological activities

  摘要：

  Epothilone D (Epo D) and its 9-Methyl conformational analogues were synthesized through a highly efficient combinatorial approach. The fragment E was synthesized in 11 total steps with 6 longest linear steps, and each aldehyde B was prepared via a 3-step sequence. Starting from the common precursor E and a suitable aldehydes B, each target molecule were obtained in only 4 steps. The 9-(S)-epo D and 9-(R)-epo D demonstrated significant difference in inhibition activities against cancer cell lines and in conformational analysis. (C) 2013 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.08.003