3,4-Dihydroxy-5-[(6-O-{[(4R)-4-(2-Hydroxy-2-Propanyl)-1-Cyclohexen-1-Yl]Carbonyl}-β-D-Glucopyranosyl)Oxy]Benzoic Acid

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Properties Simple | Detailed

Formula C23H30O12
IUPAC Name 2-ethynyl-5-(oxomethylene)cyclohex-3-en-1-one; formaldehyde; (4s)-2-(2-hydroxyethynyl)-6-(oxomethylene)-1,5-dioxaspiro[3.5]nonane-3,7,8,9-tetrone
Molecular Mass 498.477 g·mol−1
Heat of Formation -2132.4 ± 16.7 kJ·mol−1
Dipole Moment 4.96 ± 1.08 D
Volume 565.29 Å 3
Surface Area 448.1 Å 2
HOMO Energy -9.32 ± 0.55 eV
LUMO Energy -0.96 ± eV
Point Group Symmetry C1
Synonyms
  • 3,4-dihydroxy-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(4r)-4-(1-hydroxy-1-methyl-ethyl)cyclohexene-1-carbonyl]oxymethyl]tetrahydropyran-2-yl]oxy-benzoic acid
  • 3,4-dihydroxy-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(4r)-4-(2-hydroxypropan-2-yl)-1-cyclohexenyl]carbonyloxymethyl]oxan-2-yl]oxy-benzoic acid
  • 3,4-dihydroxy-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(4r)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid
  • 3,4-dihydroxy-5-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[[(4r)-4-(1-hydroxy-1-methylethyl)-1-cyclohexenyl]-oxomethoxy]methyl]-2-tetrahydropyranyl]oxy]benzoic acid
InChIKey QIYRQEHCCPTEPY-VJOHEAABSA-N
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