104613-44-7 (10-氧杂双环[7.2.1]十二碳-5-烯-11-酮,4-羟基-5-甲基-8-(1-甲基乙烯基)-,(1R,4S,5E,8R,9R)-(9CI),10-Oxabicyclo[7.2.1]dodec-5-en-11-one,4-hydroxy-5-methyl-8-(1-methylethenyl)-, (1R,4S,5E,8R,9R)- (9CI))

CAS号:
104613-44-7
中文名称:
10-氧杂双环[7.2.1]十二碳-5-烯-11-酮,4-羟基-5-甲基-8-(1-甲基乙烯基)-,(1R,4S,5E,8R,9R)-(9CI)
英文名称:
10-Oxabicyclo[7.2.1]dodec-5-en-11-one,4-hydroxy-5-methyl-8-(1-methylethenyl)-, (1R,4S,5E,8R,9R)- (9CI)
分子式:
C15H22O3
分子量:
250.333384990692

10-氧杂双环[7.2.1]十二碳-5-烯-11-酮,4-羟基-5-甲基-8-(1-甲基乙烯基)-,(1R,4S,5E,8R,9R)-(9CI)(104613-44-7)名称与标识符

名称

英文别名:
10-Oxabicyclo[7.2.1]dodec-5-en-11-one,4-hydroxy-5-methyl-8-(1-methylethenyl)-, (1R,4S,5E,8R,9R)- (9CI);(1R,4S,5Z,8R,9R)-4-hydroxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-5-en-11-one;10-Oxabicyclo[7.2.1]dodec-5-en-11-one,4-hydroxy-5-methyl-8-(1-methylethenyl)-, (1R,4S,5E,8R,9R...;versicolactone B;(1R,4S,5E,8R,9R)-4-hydroxy-5-methyl-8-(1-methylethenyl)-10-oxabicyclo[7.2.1]dodec-5-en-11-one;10-Oxabicyclo(7.2.1)dodec-5-en-11-one, 4-hydroxy-5-methyl-8-(1-methylethenyl)-, (1R-(1R*,4S*,5E,8R*,9R*))-;104613-44-7;

标识符

InChIKey:
COEDSYSRVAUHQU-HTDICADHSA-N
Inchi:
1S/C15H22O3/c1-9(2)12-6-4-10(3)13(16)7-5-11-8-14(12)18-15(11)17/h4,11-14,16H,1,5-8H2,2-3H3/b10-4-/t11-,12-,13+,14-/m1/s1
SMILES:
O1C([C@@H]2CC[C@@H](C(C)=CC[C@H](C(=C)C)[C@H]1C2)O)=O |c:7|

10-氧杂双环[7.2.1]十二碳-5-烯-11-酮,4-羟基-5-甲基-8-(1-甲基乙烯基)-,(1R,4S,5E,8R,9R)-(9CI)(104613-44-7)物化性质

实验特性

  • 折射率 : 1.505
  • 沸点 : 420.5°Cat760mmHg
  • 闪点 : 176.4°C
  • 密度 : 1.064

计算特性

  • 精确分子量 : 250.157
  • 氢键供体数量 : 1
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 1
  • 同位素质量 : 250.157
  • 重原子数量 : 18
  • 复杂度 : 383
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 1
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 2.5
  • 拓扑分子极性表面积 : 46.5A^2