(2E)-3-{6-[(2E)-2-Buten-2-Yl]-4-Formyl-3-Hydroxy-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 C24H22O8
IUPAC Name (e)-3-[10-formyl-9-hydroxy-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 438.427 g·mol−1
Heat of Formation -1136.6 ± 16.7 kJ·mol−1
Dipole Moment 6.33 ± 1.08 D
Volume 496.42 Å 3
Surface Area 406.53 Å 2
HOMO Energy -9.26 ± 0.55 eV
LUMO Energy -1.38 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-3-[1-[(e)-but-2-en-2-yl]-10-formyl-9-hydroxy-3-methoxy-4-methyl-6-oxobenzo[b][1,4]benzodioxepin-7-yl]but-2-enoic acid
  • (e)-3-[1-[(e)-but-2-en-2-yl]-9-hydroxy-10-methanoyl-3-methoxy-4-methyl-6-oxo-benzo[b][1,4]benzodioxepin-7-yl]but-2-enoic acid
  • (e)-3-[10-formyl-9-hydroxy-3-methoxy-4-methyl-1-[(e)-1-methylprop-1-enyl]-6-oxo-7-benzo[b][1,4]benzodioxepinyl]but-2-enoic acid
  • (e)-3-[10-formyl-9-hydroxy-3-methoxy-4-methyl-1-[(e)-1-methylprop-1-enyl]-6-oxo-benzo[b][1,4]benzodioxepin-7-yl]but-2-enoic acid
  • (e)-3-[10-formyl-9-hydroxy-6-keto-3-methoxy-4-methyl-1-[(e)-1-methylprop-1-enyl]benzo[b][1,4]benzodioxepin-7-yl]but-2-enoic acid
  • 2-butenoic acid, 3-(4-formyl-3-hydroxy-8-methoxy-9-methyl-6-(1-methyl-1-propenyl)-11-oxo-11h-dibenzo(b,e)(1,4)dioxepin-1-yl)-, (e,e)-
  • auranticin b
CAS Number(s)
  • 133943-51-8
InChIKey OEOPAPDNSRVRHC-GNXRPPCSSA-N
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