Cas no 10289-37-9 (1H,3H-Pyrano[3,4-c]pyran-1-one,5-ethenyl-4,4a,5,6-tetrahydro-4a-hydroxy-6-[(2,3,4,6-tetra-O-acetyl-b-D-glucopyranosyl)oxy]-,(4aR,5R,6S)- (9CI))

1H,3H-Pyrano[3,4-c]pyran-1-one,5-ethenyl-4,4a,5,6-tetrahydro-4a-hydroxy-6-[(2,3,4,6-tetra-O-acetyl-b-D-glucopyranosyl)oxy]-,(4aR,5R,6S)- (9CI) structure
10289-37-9 structure
Product Name:1H,3H-Pyrano[3,4-c]pyran-1-one,5-ethenyl-4,4a,5,6-tetrahydro-4a-hydroxy-6-[(2,3,4,6-tetra-O-acetyl-b-D-glucopyranosyl)oxy]-,(4aR,5R,6S)- (9CI)
CAS No:10289-37-9
MF:C24H30O14
MW:542.486608982086
CID:181650
Update Time:2024-03-01

1H,3H-Pyrano[3,4-c]pyran-1-one,5-ethenyl-4,4a,5,6-tetrahydro-4a-hydroxy-6-[(2,3,4,6-tetra-O-acetyl-b-D-glucopyranosyl)oxy]-,(4aR,5R,6S)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 1H,3H-Pyrano[3,4-c]pyran-1-one,5-ethenyl-4,4a,5,6-tetrahydro-4a-hydroxy-6-[(2,3,4,6-tetra-O-acetyl-b-D-glucopyranosyl)oxy]-,(4aR,5R,6S)- (9CI)
    • 1H,3H-Pyrano[3,4-c]pyran-1-one,5-ethenyl-4,4a,5,6-tetrahydro-4a-hydroxy-6-[(2,3,4,6-tetra-O-acetyl-b-D-glucopyranosyl)oxy]-,(
    • 1H,3H-Pyrano[3,4-c]pyran-1-one,5-ethenyl-4,4a,5,6-tetrahydro-4a-hydroxy-6-[(2,3,4,6-tetra-O-acetyl-b-D-glucopyranosyl)oxy]-, [4aR-(4aa,5b,6a)]-
    • Acetylramosin C
    • Swertiamarin, tetraacetate (6CI,7CI,8CI)
    • Tetraacetyl swertiamaroside
    • (4ar-(4aalpha,5beta,6beta))-4a-hydroxy-6-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyloxy)-5-vinyl-4,4a,5,6-tetrahydropyrano(3,4-c)pyran-1(3H)-one
    • 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-4,4a,5,6-tetrahydro-4a-hydroxy-6-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]-, (4aR,5R,6S)-
    • Inchi： 1S/C24H30O14/c1-6-15-22(33-9-16-21(29)31-8-7-24(15,16)30)38-23-20(36-14(5)28)19(35-13(4)27)18(34-12(3)26)17(37-23)10-32-11(2)25/h6,9,15,17-20,22-23,30H,1,7-8,10H2,2-5H3/t15-,17+,18+,19-,20+,22-,23-,24+/m0/s1
    • InChI Key： YALBANGRZQCHGO-XJSDDLQKSA-N
    • SMILES： C1(=O)OCC[C@@]2(O)[C@@H](C=C)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)OC=C12

Computed Properties

  • Exact Mass: 272.08309
  • Monoisotopic Mass: 542.164
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 14
  • Heavy Atom Count: 38
  • Rotatable Bond Count: 12
  • Complexity: 1000
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 179A^2

Experimental Properties

  • Density: 1.39±0.1 g/cm3(Predicted)
  • Melting Point: 194 °C
  • Boiling Point: 633.5±55.0 °C(Predicted)
  • PSA: 52.54
  • pka: 11.56±0.60(Predicted)

1H,3H-Pyrano[3,4-c]pyran-1-one,5-ethenyl-4,4a,5,6-tetrahydro-4a-hydroxy-6-[(2,3,4,6-tetra-O-acetyl-b-D-glucopyranosyl)oxy]-,(4aR,5R,6S)- (9CI) Related Literature

10289-37-9 (1H,3H-Pyrano[3,4-c]pyran-1-one,5-ethenyl-4,4a,5,6-tetrahydro-4a-hydroxy-6-[(2,3,4,6-tetra-O-acetyl-b-D-glucopyranosyl)oxy]-,(4aR,5R,6S)- (9CI)) Related Products

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