Aquillochin

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Formula C21H20O9
IUPAC Name (2s,3s)-2-(4-hydroxy-3,5-dimethoxy-phenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Molecular Mass 416.378 g·mol−1
Heat of Formation -1186.2 ± 16.7 kJ·mol−1
Dipole Moment 2.02 ± 1.08 D
Volume 451.59 Å 3
Surface Area 388.8 Å 2
HOMO Energy -8.76 ± 0.55 eV
LUMO Energy -1.14 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s)-2-(4-hydroxy-3,5-dimethoxy-phenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[5,6-h][1,4]benzodioxin-9-one
  • (2s,3s)-2-(4-hydroxy-3,5-dimethoxy-phenyl)-5-methoxy-3-methylol-2,3-dihydropyrano[5,6-h][1,4]benzodioxin-9-one
  • (2s,3s)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[5,6-h][1,4]benzodioxin-9-one
InChIKey IXSZNNRKGDOXQI-YJBOKZPZSA-N
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