(2E)-3-{6-[(2E)-2-Buten-2-Yl]-3-Hydroxy-4-(Hydroxymethyl)-8-Methoxy-9-Methyl-11-Oxo-11H-Dibenzo[B,E][1,4]Dioxepin-1-Yl}-2-Butenoic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C24H24O8
IUPAC Name (e)-3-[9-hydroxy-10-(hydroxymethyl)-3-methoxy-4-methyl-1-[(e)-1-methylprop-1-enyl]-6-oxo-benzo[b][1,4]benzodioxepin-7-yl]but-2-enoic acid
Molecular Mass 440.443 g·mol−1
Heat of Formation -1200.2 ± 16.7 kJ·mol−1
Dipole Moment 7.98 ± 1.08 D
Volume 500.73 Å 3
Surface Area 407.78 Å 2
HOMO Energy -9.16 ± 0.55 eV
LUMO Energy -0.90 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-3-[1-[(e)-but-2-en-2-yl]-9-hydroxy-10-(hydroxymethyl)-3-methoxy-4-methyl-6-oxo-benzo[c][1,5]benzodioxepin-7-yl]but-2-enoic acid
  • (e)-3-[1-[(e)-but-2-en-2-yl]-9-hydroxy-10-(hydroxymethyl)-3-methoxy-4-methyl-6-oxobenzo[c][1,5]benzodioxepin-7-yl]but-2-enoic acid
  • (e)-3-[9-hydroxy-10-(hydroxymethyl)-3-methoxy-4-methyl-1-[(e)-1-methylprop-1-enyl]-6-oxo-7-benzo[c][1,5]benzodioxepinyl]but-2-enoic acid
  • (e)-3-[9-hydroxy-10-(hydroxymethyl)-3-methoxy-4-methyl-1-[(e)-1-methylprop-1-enyl]-6-oxo-benzo[c][1,5]benzodioxepin-7-yl]but-2-enoic acid
  • (e)-3-[9-hydroxy-6-keto-3-methoxy-4-methyl-10-methylol-1-[(e)-1-methylprop-1-enyl]benzo[c][1,5]benzodioxepin-7-yl]but-2-enoic acid
  • 2-butenoic acid, 3-(3-hydroxy-4-(hydroxymethyl)-8-methoxy-9-methyl-6-(1-methyl-1-propenyl)-11-oxo-11h-dibenzo(b,e)(1,4)dioxepin-1-yl)-, (e,e)-
  • auranticin a
CAS Number(s)
  • 133943-50-7
InChIKey NTOXIMPFEPXTTB-GNXRPPCSSA-N
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