3,4,8-Trihydroxy-11-Oxo-1-(2-Oxoheptyl)-6-Pentyl-11H-Dibenzo[B,E][1,4]Dioxepine-7-Carboxylic Acid

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Formula C26H30O9
IUPAC Name 3,9,10-trihydroxy-6-oxo-7-(2-oxoheptyl)-1-pentyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid
Molecular Mass 486.511 g·mol−1
Heat of Formation -1531.3 ± 16.7 kJ·mol−1
Dipole Moment 3.77 ± 1.08 D
Volume 564.65 Å 3
Surface Area 486.87 Å 2
HOMO Energy -9.46 ± 0.55 eV
LUMO Energy -1.18 ± eV
Point Group Symmetry C1
Synonyms
  • 1-amyl-3,9,10-trihydroxy-6-keto-7-(2-ketoheptyl)benzo[b][1,4]benzodioxepine-2-carboxylic acid
  • 11h-dibenzo(b,e)(1,4)dioxepin-11-one, 2,4,8-trihydroxy-1-(2-oxoheptyl)-6-pentyl-
  • 3,9,10-trihydroxy-6-oxo-7-(2-oxoheptyl)-1-pentyl-2-benzo[b][1,4]benzodioxepinecarboxylic acid
  • 3,9,10-trihydroxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
  • oxyphysodic acid
CAS Number(s)
  • 53899-46-0
  • 53452-24-7
InChIKey BQHHNAPTXQOPBW-UHFFFAOYSA-N
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