6831-14-7 ((4aS,7S,9aS,9bR)-1,4a,7-三甲基-5,6,6a,7,9a,9b-六氢-3H-环氧并[8,8a]蓝[4,5-b]呋喃-8(4aH)-酮,(4aS,7S,9aS,9bR)-1,4a,7-trimethyl-5,6,6a,7,9a,9b-hexahydro-3H-oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one)

CAS号:
6831-14-7
中文名称:
(4aS,7S,9aS,9bR)-1,4a,7-三甲基-5,6,6a,7,9a,9b-六氢-3H-环氧并[8,8a]蓝[4,5-b]呋喃-8(4aH)-酮
英文名称:
(4aS,7S,9aS,9bR)-1,4a,7-trimethyl-5,6,6a,7,9a,9b-hexahydro-3H-oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one
分子式:
C15H20O3
分子量:
248.317504882813
植物源:

(4aS,7S,9aS,9bR)-1,4a,7-三甲基-5,6,6a,7,9a,9b-六氢-3H-环氧并[8,8a]蓝[4,5-b]呋喃-8(4aH)-酮(6831-14-7)名称与标识符

名称

英文别名:
(4aS,7S,9aS,9bR)-1,4a,7-trimethyl-5,6,6a,7,9a,9b-hexahydro-3H-oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one;1,10-Epox<wbr>;Arborescin;(4aS,3aR)-5,6,6aα,7,9aβ,9bα-Hexahydro-1,4a,7α-trimethyl-3H-oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one;CHEBI:73226;5-AZULENEACETIC ACID, 8,8A-EPOXY-1,3A.BETA.,4,5.BETA.,6,7,8,8A-OCTAHYDRO-4.BETA.-HYDROXY-.ALPHA.,3,8-TRIMETHYL-, .GAMMA.-LACTONE;Q27140382;N534V4NHPR;(3aR,4aS,6aS,7S,9aS,9bR)-1,4a,7-trimethyl-5,6,6a,7,9a,9b-hexahydro-3H-oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one;6831-14-7;UNII-N534V4NHPR;ARBORESCIN [MI];1.beta.,5.beta.,7.alpha.-Guiai-3-en-12-oic acid, 1,10-epoxy-6.beta.-hydroxy-, .gamma.-lactone;(1R,3S,6S,7S,10S,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one;3H-Oxireno(8,8a)azuleno(4,5-b)furan-8(4aH)-one, 5,6,6a,7,9a,9b-hexahydro-1,4a,7-trimethyl-, (4aS-(3aS*,4aalpha,6aalpha,7alpha,9abeta,9balpha))-;3H-OXIRENO(8,8A)AZULENO(4,5-B)FURAN-8(4AH)-ONE, 5,6,6A,7,9A,9B-HEXAHYDRO-1,4A,7-TRIMETHYL-, (4AS-(3AS*,4A.ALPHA.,6A.ALPHA.,7.ALPHA.,9A.BETA.,9B.ALPHA.))-;DTXSID60218462;1,10-EPOXY-6.BETA.-HYDROXY-1.BETA.,5.BETA.,7.ALPHA.-GUIAI-3-EN-12-OIC ACID .GAMMA.-LACTONE;(+)-ARBORESCIN;(3AR,4AS,6AS,7S,9AS,9BR)-5,6,6A,7,9A,9B-HEXAHYDRO-1,4A,7-TRIMETHYL-3H-OXIRENO(8,8A)AZULENO(4,5-B)FURAN-8(4AH)-ONE;1,10-epoxy-6beta-hydroxy-1beta,5beta,7alpha-guiai-3-en-12-oic acid gamma-lactone;1,10-Epoxy-6I2-hydroxy-1I2,5I2,7I+--guiai-3-en-12-Oate I3-lactone;5-AZULENEACETIC ACID, 8,8A-EPOXY-1,3ABETA,4,5BETA,6,7,8,8A-OCTAHYDRO-4BETA-HYDROXY-ALPHA,3,8-TRIMETHYL-, GAMMA-LACTONE;DTXCID80140953;1,10-Epoxy-6b-hydroxy-1b,5b,7a-guiai-3-en-12-Oic acid g-lactone;1,10-Epoxy-6I2-hydroxy-1I2,5I2,7I+--guiai-3-en-12-Oic acid I3-lactone;(3aR,4aS,6aS,7S,9aS,9bR)-5,6,6a,7,9a,9b-Hexahydro-1,4a,7-trimethyl-3H-oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one;(3aR,4aS,6aS,7S,9aS,9bR)-1,4a,7-trimethyl-5,6,6a,7,9a,9b-hexahydro-3H-oxireno(8,8a)azuleno(4,5-b)furan-8(4aH)-one;1BETA,5BETA,7ALPHA-GUIAI-3-EN-12-OIC ACID, 1,10-EPOXY-6BETA-HYDROXY-, GAMMA-LACTONE;1,10-Epoxy-6b-hydroxy-1b,5b,7a-guiai-3-en-12-Oate g-lactone;1,10-Epoxy-6beta-hydroxy-1beta,5beta,7alpha-guiai-3-en-12-Oate gamma-lactone;(1R,3S,6S,7S,10S,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo(9.3.0.01,3.06,10)tetradec-12-en-8-one;

标识符

InChIKey:
CBRKCJOSZHRKFH-UVGOUCATSA-N
Inchi:
1S/C15H20O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,9-12H,5-7H2,1-3H3/t9-,10-,11+,12-,14-,15+/m0/s1
SMILES:
O1[C@@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@H]3C(C)=CC[C@]123

(4aS,7S,9aS,9bR)-1,4a,7-三甲基-5,6,6a,7,9a,9b-六氢-3H-环氧并[8,8a]蓝[4,5-b]呋喃-8(4aH)-酮(6831-14-7)物化性质

实验特性

  • 折射率 : 1.556
  • 沸点 : 392.2°C at 760 mmHg
  • 熔点 : 140-142°
  • 闪点 : 165.4°C
  • 比旋光度 : D20 +64° (c = 0.72 in chloroform)
  • 密度 : 1.2

计算特性

  • 精确分子量 : 248.14124450g/mol
  • 氢键供体数量 : 0
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 0
  • 同位素质量 : 248.14124450g/mol
  • 重原子数量 : 18
  • 复杂度 : 468
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 6
  • 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) : 1.8
  • 拓扑分子极性表面积 : 38.8Ų