3-Isopropoxy-2-(Isopropoxycarbonyl)-3-Oxo-1-Sulfanyl-1-Propen-1-Yl 1-Thio-β-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C16H24O10S2
IUPAC Name (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-isopropoxy-2-isopropoxycarbonyl-3-oxo-1-sulfanyl-prop-1-enyl)sulfanyl-tetrahydropyran-2-carboxylic acid
Molecular Mass 440.486 g·mol−1
Heat of Formation -1843.7 ± 16.7 kJ·mol−1
Dipole Moment 3.24 ± 1.08 D
Volume 490.98 Å 3
Surface Area 352.51 Å 2
HOMO Energy -9.07 ± 0.55 eV
LUMO Energy -1.29 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-isopropoxy-2-isopropoxycarbonyl-3-oxo-1-sulfanyl-prop-1-enyl)sulfanyl-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-oxo-3-propan-2-yloxy-2-propan-2-yloxycarbonyl-1-sulfanyl-prop-1-enyl)sulfanyl-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3-oxo-3-propan-2-yloxy-2-propan-2-yloxycarbonyl-1-sulfanylprop-1-enyl)sulfanyloxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[(3-isopropoxy-2-isopropoxycarbonyl-3-keto-1-mercapto-prop-1-enyl)thio]tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[[3-isopropoxy-2-(isopropoxy-oxomethyl)-1-mercapto-3-oxoprop-1-enyl]thio]-2-tetrahydropyrancarboxylic acid
  • 1-mercapto-2,2-di-(isopropoxycarbonyl)ethenyl-1-thioglucosiduronic acid
  • propanedioic acid, ((beta-d-glucopyranuronosylthio)mercaptomethylene)-, 1,3-bis(1-methylethyl) ester
CAS Number(s)
  • 99290-96-7
InChIKey BBFTWLAOGHKVNW-AOVQSLKQSA-N
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