2-[(2-O-Benzoyl-β-D-Glucopyranosyl)Oxy]-3-Hydroxybenzyl 1-Hydroxy-6-Oxo-2-Cyclohexene-1-Carboxylate

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Properties Simple | Detailed

Formula C27H28O12
IUPAC Name [(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-[2-hydroxy-6-[[(1r)-1-hydroxy-6-oxo-cyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3-yl] benzoate
Molecular Mass 544.504 g·mol−1
Heat of Formation -1842.2 ± 16.7 kJ·mol−1
Dipole Moment 5.53 ± 1.08 D
Volume 603.11 Å 3
Surface Area 456.92 Å 2
HOMO Energy -9.20 ± 0.55 eV
LUMO Energy -0.89 ± eV
Point Group Symmetry C1
InChIKey KAXLSURJPZQJPA-SOCDOTEOSA-N
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Elements H C O