(2Z)-[(4R,5S,6S)-6-(β-L-Glucopyranosyloxy)-4,5-Dihydroxy-2-Cyclohexen-1-Ylidene]Acetonitrile

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Properties Simple | Detailed

Formula C14H19NO8
IUPAC Name (2z)-2-[(4r,5s,6s)-4,5-dihydroxy-6-[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohex-2-en-1-ylidene]acetonitrile
Molecular Mass 329.303 g·mol−1
Heat of Formation -1231.5 ± 16.7 kJ·mol−1
Dipole Moment 4.14 ± 1.08 D
Volume 373.98 Å 3
Surface Area 313.21 Å 2
HOMO Energy -9.87 ± 0.55 eV
LUMO Energy -1.02 ± eV
Point Group Symmetry C1
Synonyms
  • (2z)-2-[(4r,5s,6s)-4,5-dihydroxy-6-[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-cyclohex-2-enylidene]acetonitrile
  • (2z)-2-[(4r,5s,6s)-4,5-dihydroxy-6-[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-cyclohex-2-enylidene]ethanenitrile
  • (2z)-2-[(4r,5s,6s)-4,5-dihydroxy-6-[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1-cyclohex-2-enylidene]acetonitrile
  • (2z)-2-[(4r,5s,6s)-4,5-dihydroxy-6-[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1-cyclohex-2-enylidene]acetonitrile
  • (2z)-2-[(4r,5s,6s)-4,5-dihydroxy-6-[[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1-cyclohex-2-enylidene]acetonitrile
  • acetonitrile, (6-(beta-d-glucopyranosyloxy)-4,5-dihydroxy-2-cyclohexen-1-ylidene)-, (12,4alpha,5beta,6alpha)-(-)-
InChIKey WIIDBJNWXCWLKF-KJJKFLCFSA-N
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