8-Hydroxy-3-Methoxy-11-Oxo-1-Pentanoyl-6-Pentyl-11H-Dibenzo[B,E][1,4]Dioxepine-7-Carboxylic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C25H28O8
IUPAC Name 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid
Molecular Mass 456.485 g·mol−1
Heat of Formation -1289.9 ± 16.7 kJ·mol−1
Dipole Moment 5.43 ± 1.08 D
Volume 536.96 Å 3
Surface Area 468.79 Å 2
HOMO Energy -9.53 ± 0.55 eV
LUMO Energy 1.97 ± eV
Point Group Symmetry C1
Synonyms
  • 1-amyl-3-hydroxy-6-keto-9-methoxy-7-valeryl-benzo[b][1,4]benzodioxepine-2-carboxylic acid
  • 11h-dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-11-oxo-1-(1-oxopentyl)-6-pentyl-
  • 11h-dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 8-hydroxy-3-methoxy-11-oxo-6-pentyl-1-valeryl-
  • 3-hydroxy-9-methoxy-6-oxo-7-(1-oxopentyl)-1-pentyl-2-benzo[b][1,4]benzodioxepinecarboxylic acid
  • 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
  • lobaric acid
  • sdccgmls-0066497.p001
CAS Number(s)
  • 522-53-2
InChIKey JHEWMLHQNRHTQX-UHFFFAOYSA-N
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