Acetic acid (4R,5S)-4,5-dihydroxy-5-methyl-7-(2,6,6-trimethyl-cyclohex-1-enyl)-heptyl ester | 84316-07-4

• 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: Acetic acid (4R,5S)-4,5-dihydroxy-5-methyl-7-(2,6,6-trimethyl-cyclohex-1-enyl)-heptyl ester
• CAS: 84316-07-4
• 化学式: C₁₉H₃₄O₄
• 分子量: 326.477
• InChiKey: DHOMSVUJXBBBOX-MJGOQNOKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.75
• 重原子数：
  23.0
• 可旋转键数：
  8.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.84
• 拓扑面积：
  66.76
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  氘代丙酮 、 Acetic acid (4R,5S)-4,5-dihydroxy-5-methyl-7-(2,6,6-trimethyl-cyclohex-1-enyl)-heptyl ester 在 amberlyst resin 作用下， 反应 0.33h， 以24 mg的产率得到3-((4R,5S)-5-methyl-2,2-bis(methyl-d3)-5-(2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl)-1,3-dioxolan-4-yl)propyl acetate
  参考文献：
  名称：

  Cavernosine, a Novel Ichthyotoxic Terpenoid Lactone from the Sponge Fasciospongia Cavernosa

  摘要：

  AbstractCavernosine, a novel ichthyotoxic terpenoid lactone has been isolated from the sponge Fasciospongia cavernosa. Its structure has been determined by spectral analysis, chemical degradation and correlation with β‐ionone.

  DOI：

  10.1002/bscb.19820910907
• 作为产物：
  描述：

  (+/-)-Cavernosine 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 28.0h， 生成 Acetic acid (4R,5S)-4,5-dihydroxy-5-methyl-7-(2,6,6-trimethyl-cyclohex-1-enyl)-heptyl ester
  参考文献：
  名称：

  Cavernosine, a Novel Ichthyotoxic Terpenoid Lactone from the Sponge Fasciospongia Cavernosa

  摘要：

  AbstractCavernosine, a novel ichthyotoxic terpenoid lactone has been isolated from the sponge Fasciospongia cavernosa. Its structure has been determined by spectral analysis, chemical degradation and correlation with β‐ionone.

  DOI：

  10.1002/bscb.19820910907