[(2S)-4-[(1S,4S,6R)-4-(2,2-dimethylpropanoyloxy)-2,2,6-trimethylcyclohexyl]-2-hydroxybutyl] 2,2-dimethylpropanoate | 1027306-12-2

• 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: [(2S)-4-[(1S,4S,6R)-4-(2,2-dimethylpropanoyloxy)-2,2,6-trimethylcyclohexyl]-2-hydroxybutyl] 2,2-dimethylpropanoate
• CAS: 1027306-12-2
• 化学式: C₂₃H₄₂O₅
• 分子量: 398.583
• InChiKey: VQNGVMYUSIFQDR-OWSLCNJRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  28
• 可旋转键数：
  10
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  72.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  [(2S)-4-[(1S,4S,6R)-4-(2,2-dimethylpropanoyloxy)-2,2,6-trimethylcyclohexyl]-2-hydroxybutyl] 2,2-dimethylpropanoate 、 (S)-(-)-α-甲氧基-α-(三氟甲基)苯乙酸 在 4-二甲氨基吡啶 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 以4%的产率得到[(2S)-4-[(1S,4S,6R)-4-(2,2-dimethylpropanoyloxy)-2,2,6-trimethylcyclohexyl]-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutyl] 2,2-dimethylpropanoate
  参考文献：
  名称：

  Megastigmanes and Their Glucosides from the Whole Plant of Sedum sarmentosum

  摘要：

  Two new megastigmanes, sarmentoic acid (1) and sarmentol A (2), and six new megastigmane glucosides, sedumosides A(1) (3), A(2) (4), A(3) (5), B (6), C (7), and D (8), were isolated from the whole plant of Sedum sarmentosum together with eight known megastigmanes (9-16). The absolute stereostructures of 1-8 were elucidated on the basis of chemical and physicochemical evidence, including the application of the modified Mosher's method.

  DOI：

  10.1021/np068059s
• 作为产物：
  描述：

  sedumoside C 在 吡啶 、 sodium tetrahydroborate 、 水 、 β-glucosidase 作用下， 以 甲醇 为溶剂， 反应 22.5h， 生成 [(2S)-4-[(1S,4S,6R)-4-(2,2-dimethylpropanoyloxy)-2,2,6-trimethylcyclohexyl]-2-hydroxybutyl] 2,2-dimethylpropanoate
  参考文献：
  名称：

  Megastigmanes and Their Glucosides from the Whole Plant of Sedum sarmentosum

  摘要：

  Two new megastigmanes, sarmentoic acid (1) and sarmentol A (2), and six new megastigmane glucosides, sedumosides A(1) (3), A(2) (4), A(3) (5), B (6), C (7), and D (8), were isolated from the whole plant of Sedum sarmentosum together with eight known megastigmanes (9-16). The absolute stereostructures of 1-8 were elucidated on the basis of chemical and physicochemical evidence, including the application of the modified Mosher's method.

  DOI：

  10.1021/np068059s