1-[(3R,3aR,5aS,6R,7R,9aS,9bS)-6-((R)-2-Benzyloxy-3-isopropenyl-4-methyl-pent-3-enyl)-3-((R)-1,5-dimethyl-hexyl)-3a,6-dimethyl-dodecahydro-cyclopenta[a]naphthalen-7-yl]-propenone | 163079-83-2

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: 1-[(3R,3aR,5aS,6R,7R,9aS,9bS)-6-((R)-2-Benzyloxy-3-isopropenyl-4-methyl-pent-3-enyl)-3-((R)-1,5-dimethyl-hexyl)-3a,6-dimethyl-dodecahydro-cyclopenta[a]naphthalen-7-yl]-propenone
• CAS: 163079-83-2
• 化学式: C₄₂H₆₄O₂
• 分子量: 600.969
• InChiKey: NCXQNDHEGCHXDX-JTIJMMCSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.57
• 重原子数：
  44.0
• 可旋转键数：
  14.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  26.3
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  1-[(3R,3aR,5aS,6R,7R,9aS,9bS)-6-((R)-2-Benzyloxy-3-isopropenyl-4-methyl-pent-3-enyl)-3-((R)-1,5-dimethyl-hexyl)-3a,6-dimethyl-dodecahydro-cyclopenta[a]naphthalen-7-yl]-propenone 生成 (1R,3aS,3bS,5aR,6aS,10aR,11aR,11bS,13aR)-1-((R)-1,5-Dimethyl-hexyl)-10-isopropenyl-9,11a,13a-trimethyl-1,2,3,3a,3b,4,5,5a,6a,7,8,10a,11,11a,11b,12,13,13a-octadecahydro-indeno[5,4-a]anthracen-6-one
  参考文献：
  名称：

  On the importance of the stereochemistry at C10 in governing the feasibility of the intramolecular Diels-Alder route to baccatin III constructs: Surprising results in the 10R-9-deoxy series

  摘要：

  Upon surveying many experimental conditions in the title series, no simple type II IMDA reaction (leading to 15) was observed. A variety of alternative reactions are described.

  DOI：

  10.1016/0040-4039(94)00020-y
• 作为产物：
  描述：

  溴甲苯 、 (R)-1-[(3R,3aR,5aS,6R,7R,9aS,9bS)-7-[(R)-1-(tert-Butyl-dimethyl-silanyloxy)-allyl]-3-((R)-1,5-dimethyl-hexyl)-3a,6-dimethyl-dodecahydro-cyclopenta[a]naphthalen-6-yl]-3-isopropenyl-4-methyl-pent-3-en-2-ol 生成 1-[(3R,3aR,5aS,6R,7R,9aS,9bS)-6-((R)-2-Benzyloxy-3-isopropenyl-4-methyl-pent-3-enyl)-3-((R)-1,5-dimethyl-hexyl)-3a,6-dimethyl-dodecahydro-cyclopenta[a]naphthalen-7-yl]-propenone
  参考文献：
  名称：

  On the importance of the stereochemistry at C10 in governing the feasibility of the intramolecular Diels-Alder route to baccatin III constructs: Surprising results in the 10R-9-deoxy series

  摘要：

  Upon surveying many experimental conditions in the title series, no simple type II IMDA reaction (leading to 15) was observed. A variety of alternative reactions are described.

  DOI：

  10.1016/0040-4039(94)00020-y