Acetic acid (1R,4aS,5R,7S,8aS)-7-acetoxy-5-isopropyl-3-methyl-8-methylene-1,2,4a,5,6,7,8,8a-octahydro-naphthalen-1-yl ester | 113892-27-6

• 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 (1R,4aS,5R,7S,8aS)-7-acetoxy-5-isopropyl-3-methyl-8-methylene-1,2,4a,5,6,7,8,8a-octahydro-naphthalen-1-yl ester
• 英文别名: [(2S,4R,4aS,8R,8aS)-8-acetyloxy-6-methyl-1-methylidene-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
• CAS: 113892-27-6
• 化学式: C₁₉H₂₈O₄
• 分子量: 320.429
• InChiKey: OMMCJDLPXZITFY-UJWQCDCRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  vetidiol 生成 Acetic acid (1R,4aS,5R,7S,8aS)-7-acetoxy-5-isopropyl-3-methyl-8-methylene-1,2,4a,5,6,7,8,8a-octahydro-naphthalen-1-yl ester
  参考文献：
  名称：

  KALSI, P. S.;TALWAR, K. K., TETRAHEDRON, 43,(1987) N 13, 2985-2988

  摘要：

  DOI：

文献信息

• Stereostructure of vetidiol, a new antipodal sesquiterpene diol from vetiver oil; A novel role of biological activity to predict the position and stereochemistry of one of the hydroxyl group
  作者：P.S. Kalsi、K.K. Talwar

  DOI：10.1016/s0040-4020(01)86837-x

  日期：1987.1

  hithertounknown terpenoids have been isolated from North Indian Vetiver oil (). The most interesting of these is a diol in which the position & stereochemistry of one of the hydroxyl groups could be correctly predicted from its biological activity. This prediction as well as the stereostructure of the diol has been confirmed from spectral data and chemical correlation with khusinol of known absolute configuration

  从北印度香根草油中分离出了几种迄今未知的萜类化合物（）。其中最有趣的是一种二醇，其中一个羟基的位置和立体化学可以通过其生物活性正确预测。二醇的这种预测以及立体结构已经从光谱数据以及与已知绝对构型的苦参酚的化学相关性得到了证实。