1618-98-0 (天青[4,5-b]呋喃-2,8(3H,4H)-二酮,3a,5,6,6a,7,9b-六氢-6-羟基-3,6,9-三甲基-(3S,3aS,6R,6aR,9bS)-,Azuleno[4,5-b]furan-2,8(3H,4H)-dione,3a,5,6,6a,7,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-, (3S,3aS,6R,6aR,9bS)-)

CAS号:
1618-98-0
中文名称:
天青[4,5-b]呋喃-2,8(3H,4H)-二酮,3a,5,6,6a,7,9b-六氢-6-羟基-3,6,9-三甲基-(3S,3aS,6R,6aR,9bS)-
英文名称:
Azuleno[4,5-b]furan-2,8(3H,4H)-dione,3a,5,6,6a,7,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-, (3S,3aS,6R,6aR,9bS)-
分子式:
C15H20O4
分子量:
264.316905021667
植物源:

天青[4,5-b]呋喃-2,8(3H,4H)-二酮,3a,5,6,6a,7,9b-六氢-6-羟基-3,6,9-三甲基-(3S,3aS,6R,6aR,9bS)-(1618-98-0)名称与标识符

名称

英文别名:
Azuleno[4,5-b]furan-2,8(3H,4H)-dione,3a,5,6,6a,7,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-, (3S,3aS,6R,6aR,9bS)-;(3S)-3aβ,4,5,6,6aβ,9bα-Hexahydro-3,6,9-trimethyl-6β-hydroxyazuleno[4,5-b]furan-2,8(3H,7H)-dione;Azuleno[4,5-b]furan-2,8(3H,4H)-dione,3a,5,6,6a,7,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-, (3S,...;(11S)-10a-Hydroxy-3-oxoguaia-4-eno-12,6a-lactone;5-Azuleneaceticacid, 1,2,4,5,6,7,8,8aa-octahydro-4,8a-dihydroxy-a,3,8-trimethyl-2-oxo-,g-lactone (7CI);Azuleno[4,5-b]furan-2,8(3H,4H)-dione,3a,5,6,6a,7,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-, [3S-(3a,3aa,6a,6aa,9bb)]-;Guai-4-en-12-oic acid, 6a,10-dihydroxy-3-oxo-, g-lactone, (11S)- (8CI);Isophotosantonic lactone (6CI);Isophotosantonin;Isosantoxane;3aβ,5,6,6aβ,7,9bα-Hexahydro-6β-hydroxy-3β,6,9-trimethylazuleno[4,5-b]furan-2,8(3H,4H)-dione;(3S,3aβ,6aβ,9bα)-3a,5,6,6a,7,9b-Hexahydro-6β-hydroxy-3β,6,9-trimethylazuleno[4,5-b]furan-2,8(3H,4H)-dione;(αS,4S)-α,3,8α-Trimethyl-2-oxo-4β,8-dihydroxy-1,2,4,5,6,7,8,8aβ-octahydroazulene-5α-acetic acid 5,4-lactone;(3S)-3abeta,4,5,6,6abeta,9balpha-Hexahydro-3,6,9-trimethyl-6beta-hydroxyazuleno[4,5-b]furan-2,8(3H,7H)-dione;(3S,3aS,6R,6aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9b-hexahydro-3H-azuleno[4,5-b]furan-2,8-dione;CHEMBL516875;1618-98-0;

标识符

InChIKey:
FUKGETHUQZLZRJ-YIUCUBBLSA-N
Inchi:
1S/C15H20O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h7,9-10,13,18H,4-6H2,1-3H3/t7-,9-,10+,13-,15+/m0/s1
SMILES:
O1C([C@@H](C)[C@@H]2CC[C@](C)([C@@H]3CC(C(C)=C3[C@@H]12)=O)O)=O

天青[4,5-b]呋喃-2,8(3H,4H)-二酮,3a,5,6,6a,7,9b-六氢-6-羟基-3,6,9-三甲基-(3S,3aS,6R,6aR,9bS)-(1618-98-0)物化性质

实验特性

  • PSA : 63.6

计算特性

  • 精确分子量 : 264.1362
  • 氢键供体数量 : 1
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 0
  • 同位素质量 : 264.136
  • 重原子数量 : 19
  • 复杂度 : 492
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 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) : 0.6
  • 拓扑分子极性表面积 : 63.6A^2