4-Oxo-4-{[(3R,5As,6R,8As,9R,10R,12R,12Ar)-3,6,9-Trimethyldecahydro-3,12-Epoxy[1,2]Dioxepino[4,3-I]Isochromen-10-Yl]Oxy}Butanoic Acid

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Properties Simple | Detailed

Formula C19H28O8
IUPAC Name 4-oxo-4-[[(1r,4s,5r,8s,9r,10r,12r,13r)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
Molecular Mass 384.421 g·mol−1
Heat of Formation -1366.1 ± 16.7 kJ·mol−1
Dipole Moment 3.17 ± 1.08 D
Volume 444.15 Å 3
Surface Area 361.78 Å 2
HOMO Energy -9.62 ± 0.55 eV
LUMO Energy 0.65 ± eV
Point Group Symmetry C1
Synonyms
  • 4-oxo-4-(((3r,5as,6r,8as,9r,10s,12r,12ar)-3,6,9-trimethyldecahydro-3,12-epoxypyrano(4,3-j)-1,2-benzodioxepin-10-yl hydrogen butanedioate
  • butanedioic acid, mono((3r,5as,6r,8as,9r,10s,12r,12ar)-decahydro-3,6,9-trimethyl-3,12-epoxy-12h-pyrano(4,3-j)-1,2-benzodioxepin-10-yl) ester
CAS Number(s)
  • 182824-33-5
InChIKey FIHJKUPKCHIPAT-NKHDUEHSSA-N
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