(2-Chloro-4-Formyl-5-Hydroxy-3-Methyl-6-{(2E,4E)-3-Methyl-5-[(1R,2R,6R)-1,2,6-Trimethyl-3-Oxocyclohexyl]-2,4-Pentadien-1-Yl}Phenoxy)Acetic Acid

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Properties Simple | Detailed

Formula C25H31ClO6
IUPAC Name 2-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2e,4e)-3-methyl-5-[(1r,2r,6r)-1,2,6-trimethyl-3-oxo-cyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid
Molecular Mass 462.963 g·mol−1
Heat of Formation -1071.4 ± 16.7 kJ·mol−1
Dipole Moment 2.25 ± 1.08 D
Volume 544.36 Å 3
Surface Area 425.05 Å 2
HOMO Energy -9.43 ± 0.55 eV
LUMO Energy -1.04 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2e,4e)-3-methyl-5-[(1r,2r,6r)-1,2,6-trimethyl-3-oxo-cyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid
  • 2-[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2e,4e)-3-methyl-5-[(1r,2r,6r)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenoxy]acetic acid
  • 2-[2-chloro-4-formyl-5-hydroxy-6-[(2e,4e)-5-[(1r,2r,6r)-3-keto-1,2,6-trimethyl-cyclohexyl]-3-methyl-penta-2,4-dienyl]-3-methyl-phenoxy]acetic acid
  • 2-[2-chloro-5-hydroxy-4-methanoyl-3-methyl-6-[(2e,4e)-3-methyl-5-[(1r,2r,6r)-1,2,6-trimethyl-3-oxo-cyclohexyl]penta-2,4-dienyl]phenoxy]ethanoic acid
  • 4-o-carboxymethylascochlorin
  • acetic aicd, (2-chloro-4-formyl-5-hydroxy-3-methyl-6-(3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)-2,4-pentadienyl)phenoxy)-, (1r-(1alpha(2e,4e),2beta,6beta))-
  • as 6
  • as-6
CAS Number(s)
  • 84435-25-6
InChIKey YRRAKQFQGINEPT-KPKJWKMQSA-N
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