(7aS,10S,11R,11aR)-12,12-dimethyl-6,6-dioxo-3,4,8,9,10,11-hexahydro-7H-7a,10-methano-2H-[1,3]oxazino[2,3-i][2,1]benzisothiazol-11-ol | 1262433-72-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂螺癸烷衍生物
• 英文名称: (7aS,10S,11R,11aR)-12,12-dimethyl-6,6-dioxo-3,4,8,9,10,11-hexahydro-7H-7a,10-methano-2H-[1,3]oxazino[2,3-i][2,1]benzisothiazol-11-ol
• 英文别名: (7aS,10S,11R,11aR)-12,12-dimethyl-6,6-dioxo-3,4,8,9,10,11-hexhydro-7H-7a-methano-2H-[1,3]oxazino[2,3-i][2,1]benzisothiazol-11-ol；(1S,9R,10R,11S)-14,14-dimethyl-3,3-dioxo-8-oxa-3λ6-thia-4-azatetracyclo[9.2.1.01,9.04,9]tetradecan-10-ol
• CAS: 1262433-72-6
• 化学式: C₁₃H₂₁NO₄S
• 分子量: 287.38
• InChiKey: GQSIPRHFVYOUGK-AAXDQBDMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  19
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  75.2
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  (7aS,10S,11aR)-12,12-dimethyl-6,6-dioxo-3,4,9,10-tetrahydro-7H-7a,10-methano-2H-1,3-oxazino[2,3-i][2,1]benzisothiazol-11(8H)-one 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 生成 (7aS,10S,11R,11aR)-12,12-dimethyl-6,6-dioxo-3,4,8,9,10,11-hexahydro-7H-7a,10-methano-2H-[1,3]oxazino[2,3-i][2,1]benzisothiazol-11-ol
  参考文献：
  名称：

  Four novel spirooxazacamphorsultam derivatives

  摘要：

  The chiral compounds (6aS,9S,10aR)-11,11-dimethyl-5,5-dioxo-2,3,8,9-tetrahydro-6H-6a,9-methanooxazaolo[2,3-i][2,1] benzisothiazol-10(7H)-one, C12H17NO4S, (1), (7aS,10S,11aR)-12,12-dimethyl- 6,6-dioxo-3,4,9,10-tetrahydro-7H-7a, 10-methano-2H-1,3- oxazino[2,3-i][2,1] benzisothiazol-11(8H)-one, C13H19NO4S, (2), (6aS,9S,10R,10aR)-11,11-dimethyl-5,5-dioxo-2,3,7,8,9,10-hexahydro-6H-6a,9-methanooxazolo[2,3-i][2,1] benzisothiazol-10- ol, C12H19NO4S, (3), and (7aS,10S,11R,11aR)-12,12-dimethyl-6,6-dioxo-3,4,8,9,10,11-hexahydro-7H-7a-methano-2H-[1,3]oxazino[2,3-i][2,1] benzisothiazol-11-ol, C13H21NO4S, (4), consist of a camphor core with a five-membered spirosultaoxazolidine or six-membered spirosultaoxazine, as both their keto and hydroxy derivatives. In each structure, the molecules are linked via hydrogen bonding to the sulfonyl O atoms, forming chains in the unit-cell b-axis direction. The chains interconnect via weak C-H center dot center dot center dot O interactions. The keto compounds have very similar packing but represent the highest melting [507-508 K for (1)] and lowest melting [457-458 K for (2)] solids.

  DOI：

  10.1107/s0108270110041843