3-Chloro-6-Hydroxy-4-Methoxy-2-Methyl-5-{(2E,4E)-3-Methyl-5-[(1R,2R,6R)-1,2,6-Trimethyl-3-Oxocyclohexyl]-2,4-Pentadien-1-Yl}Benzaldehyde

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Properties Simple | Detailed

Formula C24H31ClO4
IUPAC Name 5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2e,4e)-3-methyl-5-[(1r,2r,6r)-1,2,6-trimethyl-3-oxo-cyclohexyl]penta-2,4-dienyl]benzaldehyde
Molecular Mass 418.954 g·mol−1
Heat of Formation -702.6 ± 16.7 kJ·mol−1
Dipole Moment 3.88 ± 1.08 D
Volume 520.97 Å 3
Surface Area 418.37 Å 2
HOMO Energy -9.28 ± 0.55 eV
LUMO Energy -0.81 ± eV
Point Group Symmetry C1
Synonyms
  • 4-o-methylascochlorin
  • 5-chloro-2-hydroxy-3-[(2e,4e)-5-[(1r,2r,6r)-3-keto-1,2,6-trimethyl-cyclohexyl]-3-methyl-penta-2,4-dienyl]-4-methoxy-6-methyl-benzaldehyde
  • 5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2e,4e)-3-methyl-5-[(1r,2r,6r)-1,2,6-trimethyl-3-oxo-cyclohexyl]penta-2,4-dienyl]benzaldehyde
  • 5-chloro-2-hydroxy-4-methoxy-6-methyl-3-[(2e,4e)-3-methyl-5-[(1r,2r,6r)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde
  • benzaldehyde, 3-chloro-6-hydroxy-4-methoxy-2-methyl-5-(3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)-2,4-pentadienyl)-
CAS Number(s)
  • 38561-40-9
InChIKey XUAAAHFMBMDZCQ-UMXIGZEWSA-N
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