128255-36-7 (萘并[2,3-b]呋喃-2(4H)-酮,4a,5,6,7,9,9a-六氢-9a-羟基-3,4a,5-三甲基-(4aR,5S,9aR)-,Naphtho[2,3-b]furan-2(4H)-one,4a,5,6,7,9,9a-hexahydro-9a-hydroxy-3,4a,5-trimethyl-, (4aR,5S,9aR)-)

CAS号:
128255-36-7
中文名称:
萘并[2,3-b]呋喃-2(4H)-酮,4a,5,6,7,9,9a-六氢-9a-羟基-3,4a,5-三甲基-(4aR,5S,9aR)-
英文名称:
Naphtho[2,3-b]furan-2(4H)-one,4a,5,6,7,9,9a-hexahydro-9a-hydroxy-3,4a,5-trimethyl-, (4aR,5S,9aR)-
分子式:
C15H20O3
分子量:
248.317504882813

萘并[2,3-b]呋喃-2(4H)-酮,4a,5,6,7,9,9a-六氢-9a-羟基-3,4a,5-三甲基-(4aR,5S,9aR)-(128255-36-7)名称与标识符

名称

英文别名:
Naphtho[2,3-b]furan-2(4H)-one,4a,5,6,7,9,9a-hexahydro-9a-hydroxy-3,4a,5-trimethyl-, (4aR,5S,9aR)-;(+)-Palmosalide A;Naphtho[2,3-b]furan-2(4H)-one,4a,5,6,7,9,9a-hexahydro-9a-hydroxy-3,4a,5-trimethyl-, [4aR-(4aa,5a,9ab)]-;Palmosalide A;Naphtho[2,3-b]furan-2(4H)-one, 4a,5,6,7,9,9a-hexahydro-9a-hydroxy-3,4a,5-trimethyl-, (4aR,5S,9aR)-;

标识符

InChIKey:
WJTUALPSQZTCPQ-TZTCFGBESA-N
Inchi:
1S/C15H20O3/c1-9-5-4-6-11-7-15(17)12(8-14(9,11)3)10(2)13(16)18-15/h6,9,17H,4-5,7-8H2,1-3H3/t9-,14+,15+/m0/s1
SMILES:
O1C(=O)C(C)=C2C[C@@]3(C)C(C[C@@]12O)=CCC[C@@H]3C

萘并[2,3-b]呋喃-2(4H)-酮,4a,5,6,7,9,9a-六氢-9a-羟基-3,4a,5-三甲基-(4aR,5S,9aR)-(128255-36-7)物化性质

实验特性

  • PSA : 46.53
  • 沸点 : 443.3±45.0 °C(Predicted)
  • 熔点 : 172-174 °C
  • 酸度系数(pKa) : 10.70±0.70(Predicted)
  • 密度 : 1.19±0.1 g/cm3(Predicted)

计算特性

  • 精确分子量 : 248.1413
  • 氢键供体数量 : 1
  • 氢键受体数量 : 3
  • 重原子数量 : 18
  • 疏水参数计算参考值(XlogP) : 2.126