Cas no 80666-55-3 (Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5,7-dihydroxy-7-(hydroxymethyl)-, (1S,4aS,5R,7R,7aS)-)

Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5,7-dihydroxy-7-(hydroxymethyl)-, (1S,4aS,5R,7R,7aS)- structure
80666-55-3 structure
Product Name:Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5,7-dihydroxy-7-(hydroxymethyl)-, (1S,4aS,5R,7R,7aS)-
CAS No:80666-55-3
MF:C16H24O12
MW:408.354566574097
CID:728768
Update Time:2024-03-01

Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5,7-dihydroxy-7-(hydroxymethyl)-, (1S,4aS,5R,7R,7aS)- Chemical and Physical Properties

Names and Identifiers

    • Cyclopenta[c]pyran-4-carboxylicacid, (1S,4aS,5R,7R,7aS)-1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5,7-dihydroxy-7-(hydroxymethyl)-(9CI)
    • Cyclopenta[c]pyran-4-carboxylicacid, (1S,4aS,5R,7R,7aS)-1-(b-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5,7-dihydroxy-7-(hy
    • Unedide
    • CID 101286277
    • Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5,7-dihydroxy-7-(hydroxymethyl)-, (1S,4aS,5R,7R,7aS)-
    • Inchi： 1S/C16H24O12/c17-2-7-10(20)11(21)12(22)15(27-7)28-14-9-8(5(3-26-14)13(23)24)6(19)1-16(9,25)4-18/h3,6-12,14-15,17-22,25H,1-2,4H2,(H,23,24)/t6-,7-,8+,9-,10-,11+,12-,14+,15+,16+/m1/s1
    • InChI Key： YEOAKYNPUWNNOB-KDYWOABDSA-N
    • SMILES： O[C@]1(CO)C[C@H]([C@@H]2C(C(=O)O)=CO[C@H]([C@H]12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O

Computed Properties

  • Exact Mass: 408.127
  • Monoisotopic Mass: 408.127
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 8
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 28
  • Rotatable Bond Count: 5
  • Complexity: 625
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 207
  • XLogP3: -3.455

Experimental Properties

  • Density: 1.78±0.1 g/cm3(Predicted)
  • Boiling Point: 751.9±60.0 °C(Predicted)
  • pka: 4.33±0.70(Predicted)

Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5,7-dihydroxy-7-(hydroxymethyl)-, (1S,4aS,5R,7R,7aS)- Related Literature

Related Categories

80666-55-3 (Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5,7-dihydroxy-7-(hydroxymethyl)-, (1S,4aS,5R,7R,7aS)-) Related Products

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