3-[(2S,4S,5S)-5-Chloro-2,4-Dimethylhexanoyl]-2-Hydroxy-5,6-Dimethoxy-4(1H)-Pyridinone

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Formula C15H22ClNO5
IUPAC Name 3-[(2s,4s,5s)-5-chloro-2,4-dimethyl-hexanoyl]-4-hydroxy-5,6-dimethoxy-1h-pyridin-2-one
Molecular Mass 331.792 g·mol−1
Heat of Formation -1003.1 ± 16.7 kJ·mol−1
Dipole Moment 7.30 ± 1.08 D
Volume 381.26 Å 3
Surface Area 324.97 Å 2
HOMO Energy -9.37 ± 0.55 eV
LUMO Energy 2.14 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[(2s,4s,5s)-5-chloro-2,4-dimethyl-1-oxohexyl]-2-hydroxy-5,6-dimethoxy-1h-pyridin-4-one
  • 3-[(2s,4s,5s)-5-chloro-2,4-dimethyl-hexanoyl]-2-hydroxy-5,6-dimethoxy-1h-pyridin-4-one
  • 3-[(2s,4s,5s)-5-chloro-2,4-dimethyl-hexanoyl]-2-hydroxy-5,6-dimethoxy-4-pyridone
  • 3-[(2s,4s,5s)-5-chloro-2,4-dimethylhexanoyl]-2-hydroxy-5,6-dimethoxy-1h-pyridin-4-one
  • atpenin a4
CAS Number(s)
  • 119509-25-0
InChIKey LDPADGWFJFHTLH-CIUDSAMLSA-N
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Elements H C N O Cl