3-[(S)-1-((1S,3aR,4S,7aS)-4-Hydroxy-7a-methyl-octahydro-inden-1-yl)-ethoxy]-propionic acid ethyl ester | 413571-29-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-[(S)-1-((1S,3aR,4S,7aS)-4-Hydroxy-7a-methyl-octahydro-inden-1-yl)-ethoxy]-propionic acid ethyl ester
• 英文别名: Propanoic acid, 3-[(1S)-1-[(1S,3aR,4S,7aS)-octahydro-4-hydroxy-7a-methyl-1H-inden-1-yl]ethoxy]-, ethyl ester；ethyl 3-[(1S)-1-[(1S,3aR,4S,7aS)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethoxy]propanoate
• CAS: 413571-29-6
• 化学式: C₁₇H₃₀O₄
• 分子量: 298.423
• InChiKey: BUFDDHCEAXPKDU-CEEVZKBLSA-N

物化性质

• 沸点：
  403.1±15.0 °C(Predicted)
• 密度：
  1.064±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  21
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.94
• 拓扑面积：
  55.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-[(S)-1-((1S,3aR,4S,7aS)-4-Hydroxy-7a-methyl-octahydro-inden-1-yl)-ethoxy]-propionic acid ethyl ester 在 重铬酸吡啶 作用下， 以 二氯甲烷 为溶剂， 以95%的产率得到乙基3-((S)-1-((1S,3AR,7AR)-7A-甲基-4-氧代八氢-1H-茚-1-基
  参考文献：
  名称：

  Stereoselective synthesis of 22-oxacalcitriol (OCT) and analogues modified at C25

  摘要：

  The stereoselective synthesis of 22-oxacalcitriol (OCT) has been achieved. The triene system was introduced using the Lythgoe-Hoffmann La Roche convergent Wittig-Horner approach to couple ketoester 7 with A ring phosphine oxide 8. The value of the resulting ester 6 for synthesis of C25-modified OCT analogues is exemplified by the synthesis or 5. (C) 2002 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(01)02164-5
• 作为产物：
  描述：

  ethyl 3-[(1S)-1-[(1S,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethoxy]propanoate 在 氢氟酸 作用下， 以 乙腈 为溶剂， 以90%的产率得到3-[(S)-1-((1S,3aR,4S,7aS)-4-Hydroxy-7a-methyl-octahydro-inden-1-yl)-ethoxy]-propionic acid ethyl ester
  参考文献：
  名称：

  Stereoselective synthesis of 22-oxacalcitriol (OCT) and analogues modified at C25

  摘要：

  The stereoselective synthesis of 22-oxacalcitriol (OCT) has been achieved. The triene system was introduced using the Lythgoe-Hoffmann La Roche convergent Wittig-Horner approach to couple ketoester 7 with A ring phosphine oxide 8. The value of the resulting ester 6 for synthesis of C25-modified OCT analogues is exemplified by the synthesis or 5. (C) 2002 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(01)02164-5