Cas no 18842-99-4 ((1S,4aS,5R,7aS)-1-(beta-D-glucopyranosyloxy)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid)

(1S,4aS,5R,7aS)-1-(beta-D-glucopyranosyloxy)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid structure
18842-99-4 structure
Product Name:(1S,4aS,5R,7aS)-1-(beta-D-glucopyranosyloxy)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
CAS No:18842-99-4
MF:C16H22O11
MW:390.339286327362
CID:1380005
PubChem ID:21602023
Update Time:2025-04-20

(1S,4aS,5R,7aS)-1-(beta-D-glucopyranosyloxy)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • (1S,4aS,5R,7aS)-1-(beta-D-glucopyranosyloxy)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
    • Scandoside
    • (1R,4aR,5S,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
    • (1S,4aS,5R,7aS)-1-(beta-D-glucopyranosyloxy)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic
    • 10-Deacetylasperulosidic acid
    • deacethyl asperulosidic acid
    • Deacetylasperulosidic acid
    • desacetyl asperulosidic acid
    • (1S)-1α-(β-D-Glucopyranosyloxy)-1,4aα,5,7aα-tetrahydro-5β-hydroxy-7-hydroxymethylcyclopenta[c]pyran-4-carboxylic acid
    • (1S)-7-(Hydroxymethyl)-1α-(β-D-glucopyranosyloxy)-1,4aα,5,7aα-tetrahydro-5β-hydroxycyclopenta[c]pyran-4-carboxylic acid
    • (1S)-1α-(β-D-Glucopyranosyloxy)-5β-hydroxy-7-(hydroxymethyl)-1,4aα,5,7aα-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
    • (1S)-1α-(β-D-Glucopyranosyloxy)-1,4aα,5,7aα-tetrahydro-5β-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4-carboxylic acid
    • DTXSID701318493
    • DEACETYLASPERULOSIDICACID
    • FS-7791
    • AKOS040762307
    • SCHEMBL307654
    • HY-124881
    • CHEMBL459415
    • 18842-99-4
    • FT-0686592
    • (1S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid
    • (1S,4AS,5S,7as)-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylate
    • (1S,4AS,5S,7as)-5-hydroxy-7-(hydroxymethyl)-1-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,7ah-cyclopenta(c)pyran-4-carboxylate
    • (1S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,7a-tetrahydrocyclopenta(c)pyran-4-carboxylic acid
    • (1S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
    • Inchi： 1S/C16H22O11/c17-2-5-1-7(19)10-6(14(23)24)4-25-15(9(5)10)27-16-13(22)12(21)11(20)8(3-18)26-16/h1,4,7-13,15-22H,2-3H2,(H,23,24)/t7-,8-,9-,10+,11-,12+,13-,15+,16+/m1/s1
    • InChI Key： ZVXWFPTVHBWJOU-AWQYILTISA-N
    • SMILES： O([C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@H]1[C@@H]2C(CO)=C[C@H]([C@@H]2C(C(=O)O)=CO1)O

Computed Properties

  • Exact Mass: 390.11600
  • Monoisotopic Mass: 390.11621151g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 11
  • Heavy Atom Count: 27
  • Rotatable Bond Count: 5
  • Complexity: 632
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 9
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -3.8
  • Topological Polar Surface Area: 186?2

Experimental Properties

  • Color/Form: Powder
  • Density: 1.736
  • Boiling Point: 744.13°C at 760 mmHg
  • Flash Point: 271.741°C
  • Refractive Index: 1.683
  • PSA: 186.37000
  • LogP: -3.34670

(1S,4aS,5R,7aS)-1-(beta-D-glucopyranosyloxy)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid Pricemore >>

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(1S,4aS,5R,7aS)-1-(beta-D-glucopyranosyloxy)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid Related Literature

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18842-99-4 ((1S,4aS,5R,7aS)-1-(beta-D-glucopyranosyloxy)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid) Related Products

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