82535-77-1 ((4aR)-1c-β-D-吡咯,(4aR)-1c-beta-D-Glucopyra)

(4aR)-1c-β-D-吡咯(82535-77-1)名称与标识符

名称

英文别名:
(4aR)-1c-beta-D-Glucopyra;1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl-beta-D-glucopyranoside;4,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl-beta-D-glucopyranoside;aucubin;Aucubine;Rhinanthin;(1S,4aR,5S,7aS)-5-Hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl beta-D-glucopyranoside;6-Epiaucubin;Aucuboside;Rhimantin;β-D-Glucopyranoside, (1S,4aR,5R,7aS)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl;

标识符

InChIKey:
RJWJHRPNHPHBRN-UHFFFAOYSA-N
Inchi:
1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2
SMILES:
OCC1C(O)C(O)C(O)C(OC2C3C(C(C=C3CO)O)C=CO2)O1

(4aR)-1c-β-D-吡咯(82535-77-1)物化性质

实验特性

  • 沸点 : 669.0±55.0 °C(Predicted)
  • 酸度系数(pKa) : 12.80±0.70(Predicted)
  • 密度 : 1.61±0.1 g/cm3(Predicted)

计算特性

  • 氢键供体数量 : 6
  • 氢键受体数量 : 9
  • 重原子数量 : 24
  • 疏水参数计算参考值(XlogP) : -2.39