4,4',6'-Trihydroxy-6-(2-Oxoheptyl)-2'-Pentyl-2,3'-Oxydibenzoic Acid E-Lactone

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Properties Simple | Detailed

Formula C26H30O8
IUPAC Name 3,9-dihydroxy-6-oxo-7-(2-oxoheptyl)-1-pentyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid
Molecular Mass 470.512 g·mol−1
Heat of Formation -1375.1 ± 16.7 kJ·mol−1
Dipole Moment 3.22 ± 1.08 D
Volume 556.45 Å 3
Surface Area 480.58 Å 2
HOMO Energy -9.65 ± 0.55 eV
LUMO Energy 1.88 ± eV
Point Group Symmetry C1
Synonyms
  • 1-amyl-3,9-dihydroxy-6-keto-7-(2-ketoheptyl)benzo[b][1,4]benzodioxepine-2-carboxylic acid
  • 11h-dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid, 3,8-dihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl- (8ci)(9ci)
  • 11h-dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 3,8-dihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-
  • 3,8-dihydroxy-11-oxo-1-(2-oxo-heptyl)-6-pentyl-11h-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid
  • 3,9-dihydroxy-6-oxo-7-(2-oxoheptyl)-1-pentyl-2-benzo[b][1,4]benzodioxepinecarboxylic acid
  • 3,9-dihydroxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
  • physodalic acid
  • physodalin
  • physodic acid
CAS Number(s)
  • 84-24-2
InChIKey KVTYWHGIZSCFLG-UHFFFAOYSA-N
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