(1S,4R,5S)-4-((S)-3-Hydroxy-butyl)-5-hydroxymethyl-3,3-dimethyl-cyclohexanol | 128533-22-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (1S,4R,5S)-4-((S)-3-Hydroxy-butyl)-5-hydroxymethyl-3,3-dimethyl-cyclohexanol
• 英文别名: Briwccdgxbfwhx-whohxgkfsa-；(1S,4R,5S)-4-[(3S)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexan-1-ol
• CAS: 128533-22-2
• 化学式: C₁₃H₂₆O₃
• 分子量: 230.348
• InChiKey: BRIWCCDGXBFWHX-WHOHXGKFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  60.7
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (1S,4R,5S)-4-((S)-3-Hydroxy-butyl)-5-hydroxymethyl-3,3-dimethyl-cyclohexanol 在 citric acid-0.2M Na₂HPO₄ buffer 作用下， 以 乙醇 为溶剂， 反应 96.0h， 以84%的产率得到Nigakialcohol
  参考文献：
  名称：

  Phytochemical Studies on Meliaceous Plants. VII. The Structures of Two New Ionone Glucosides from Melia toosendan SIEB. et ZUCC. and a Novel Type of Selective Biooxidation by a Kind of Protease.

  摘要：

  Two new ionone glucosides, melia-ionosides A and B, were isolated from leaves of Melia toosendan SIEB. et ZUCC. (Meliaceae) and their structures were elucidated based on combinations of chemical, spectral, and X-ray analytical studies. In addition, a novel type of selective bio-oxidation by a kind of protease (Molsin) was found during the course of the structural elucidation.

  DOI：

  10.1248/cpb.39.2529
• 作为产物：
  描述：

  Melia-ionoside A 在 硫酸 作用下， 以 甲醇 为溶剂， 反应 4.0h， 以78.4%的产率得到(1S,4R,5S)-4-((S)-3-Hydroxy-butyl)-5-hydroxymethyl-3,3-dimethyl-cyclohexanol
  参考文献：
  名称：

  Phytochemical Studies on Meliaceous Plants. VII. The Structures of Two New Ionone Glucosides from Melia toosendan SIEB. et ZUCC. and a Novel Type of Selective Biooxidation by a Kind of Protease.

  摘要：

  Two new ionone glucosides, melia-ionosides A and B, were isolated from leaves of Melia toosendan SIEB. et ZUCC. (Meliaceae) and their structures were elucidated based on combinations of chemical, spectral, and X-ray analytical studies. In addition, a novel type of selective bio-oxidation by a kind of protease (Molsin) was found during the course of the structural elucidation.

  DOI：

  10.1248/cpb.39.2529