2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-1,3-benzodioxin-4-one | 132305-40-9

• 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: 2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-1,3-benzodioxin-4-one
• CAS: 132305-40-9
• 化学式: C₃₆H₅₂O₄
• 分子量: 548.806
• InChiKey: IKWBTHOGBPCUPI-NGYVKBJFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.34
• 重原子数：
  40.0
• 可旋转键数：
  7.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  44.76
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2-methyl-2-(2,2,2-trichloroethoxy)-1,3-benzodioxin-4-one 、 2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-1,3-benzodioxin-4-one 、 水 生成 水杨酸
  参考文献：
  名称：

  NIELSEN, KARIN KRAMER;SENNING, ALEXANDER, ACTA CHEM. SCAND., 44,(1990) N, C. 952-956

  摘要：

  DOI：
• 作为产物：
  描述：

  邻乙酰水杨酰氯 、 胆固醇 生成 2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-1,3-benzodioxin-4-one
  参考文献：
  名称：

  NIELSEN, KARIN KRAMER;SENNING, ALEXANDER, ACTA CHEM. SCAND., 44,(1990) N, C. 952-956

  摘要：

  DOI：

文献信息

• Aspirin Prodrugs: Synthesis of 2-Substituted 2-Methyl-4H-1,3-benzodioxin-4-ones and their Screening for Prodrug Potential.
  作者：Karin Kramer Nielsen、Alexander Senning

  DOI：10.3891/acta.chem.scand.44-0952

  日期：——

  A series of new 2-substituted 2-methyl-4H-1,3-benzodioxin-4-ones 1 have been synthesized and fully characterized. This study involves fifteen compounds of which fourteen are orthoesters, containing tertiary aliphatic alkoxy groups. One compound contains a tert-butylperoxy group and one a 3-beta-cholesteryloxy group in the 2-position. The hydrolysis of these compounds 1 was followed in enzymatic and non-enzymatic media to clarify whether they are true prodrugs of aspirin. Two compounds 1 were additionally tested in vivo as potential topical keratolytics.