105304-98-1 (4a,1-(环氧乙烷基)-4aH-苯并环庚烯-7(2H)-酮,1,3,4,8,9,9a-六氢-4-羟基-1-[(3Z)-5-羟基-3-(羟甲基)-3-戊烯基]-2,6-二甲基-,(1R,2R,4S,4aR,9aR)-相对-(-)-(9CI),4a,1-(Epoxymethano)-4aH-benzocyclohepten-7(2H)-one,1,3,4,8,9,9a-hexahydro-4-hydroxy-1-[(3Z)-5-hydroxy-3-(hydroxymethyl)-3-pentenyl]-2,6-dimethyl-,(1R,2R,4S,4aR,9aR)-rel-(-)- (9CI))

CAS号:
105304-98-1
中文名称:
4a,1-(环氧乙烷基)-4aH-苯并环庚烯-7(2H)-酮,1,3,4,8,9,9a-六氢-4-羟基-1-[(3Z)-5-羟基-3-(羟甲基)-3-戊烯基]-2,6-二甲基-,(1R,2R,4S,4aR,9aR)-相对-(-)-(9CI)
英文名称:
4a,1-(Epoxymethano)-4aH-benzocyclohepten-7(2H)-one,1,3,4,8,9,9a-hexahydro-4-hydroxy-1-[(3Z)-5-hydroxy-3-(hydroxymethyl)-3-pentenyl]-2,6-dimethyl-,(1R,2R,4S,4aR,9aR)-rel-(-)- (9CI)
分子式:
C20H30O5
分子量:
350.449206829071

4a,1-(环氧乙烷基)-4aH-苯并环庚烯-7(2H)-酮,1,3,4,8,9,9a-六氢-4-羟基-1-[(3Z)-5-羟基-3-(羟甲基)-3-戊烯基]-2,6-二甲基-,(1R,2R,4S,4aR,9aR)-相对-(-)-(9CI)(105304-98-1)名称与标识符

名称

英文别名:
4a,1-(Epoxymethano)-4aH-benzocyclohepten-7(2H)-one,1,3,4,8,9,9a-hexahydro-4-hydroxy-1-[(3Z)-5-hydroxy-3-(hydroxymethyl)-3-pentenyl]-2,6-dimethyl-,(1R,2R,4S,4aR,9aR)-rel-(-)- (9CI);4a,1-(Epoxymethano)-4aH-benzocyclohepten-7(2H)-one,1,3,4,8,9,9a-hexahydro-4-hydroxy-1-[5-hydroxy-3-(hydroxymethyl)-3-pentenyl]-2,6-dimethyl-,[1a,1(Z),2a,4a,4aa,9ab]-(-)-;Portulenone;4a,1-(Epoxymethano)-4aH-benzocyclohepten-7(2H)-one, 1,3,4,8,9,9a-hexahydro-4-hydroxy-1-[(3Z)-5-hydroxy-3-(hydroxymethyl)-3-pentenyl]-2,6-dimethyl-, (1R,2R,4S,4aR,9aR)-rel-(-)- (9CI);

标识符

InChIKey:
MXHJVDISAUVZFS-CXZDLGSPSA-N
Inchi:
1S/C20H30O5/c1-13-10-20-17(4-3-16(13)23)19(12-25-20,14(2)9-18(20)24)7-5-15(11-22)6-8-21/h6,10,14,17-18,21-22,24H,3-5,7-9,11-12H2,1-2H3/b15-6-/t14-,17-,18+,19-,20-/m1/s1
SMILES:
[C@]123OC[C@@](CC/C(/CO)=C/CO)([C@@]1([H])CCC(=O)C(C)=C2)[C@H](C)C[C@@H]3O

4a,1-(环氧乙烷基)-4aH-苯并环庚烯-7(2H)-酮,1,3,4,8,9,9a-六氢-4-羟基-1-[(3Z)-5-羟基-3-(羟甲基)-3-戊烯基]-2,6-二甲基-,(1R,2R,4S,4aR,9aR)-相对-(-)-(9CI)(105304-98-1)物化性质

实验特性

  • PSA : 52.54
  • 沸点 : 565.5±50.0 °C(Predicted)
  • 酸度系数(pKa) : 14.17±0.10(Predicted)
  • 密度 : 1.22±0.1 g/cm3(Predicted)

计算特性

  • 精确分子量 : 272.08309