(3E,6R)-9-[(2S,3S,6E)-3-Hydroxy-6-(2-Hydroxyethylidene)-2-Methyl-2-Oxepanyl]-2,3,6-Trimethyl-3-Nonen-5-One

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Properties Simple | Detailed

Formula C21H36O4
IUPAC Name (e,6r)-9-[(2s,3s,6e)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-oxepan-2-yl]-2,3,6-trimethyl-non-3-en-5-one
Molecular Mass 352.508 g·mol−1
Heat of Formation -898.7 ± 16.7 kJ·mol−1
Dipole Moment 5.46 ± 1.08 D
Volume 479.83 Å 3
Surface Area 351.99 Å 2
HOMO Energy -9.43 ± 0.55 eV
LUMO Energy 0.50 ± eV
Point Group Symmetry C1
Synonyms
  • (e,6r)-9-[(2s,3s,6e)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-2-oxepanyl]-2,3,6-trimethylnon-3-en-5-one
  • (e,6r)-9-[(2s,3s,6e)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-oxepan-2-yl]-2,3,6-trimethyl-non-3-en-5-one
  • (e,6r)-9-[(2s,3s,6e)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,3,6-trimethylnon-3-en-5-one
  • 3-nonen-5-one, 9-(3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-2-oxepanyl)-2,3,6-trimethyl-, (2s-(2alpha(3e,6s*),3beta,6e))-
InChIKey CFWFJIRDZVFKJB-MHDPUIGJSA-N
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