(3S,4S)-3-Ethyl-4-[(2S,4E,6R,8S,9R,10R)-9-Hydroxy-4,6,8,10-Tetramethyl-7-Oxo-4-Dodecen-2-Yl]-2-Oxetanone

Molecule SVG Image

Properties Simple | Detailed

Formula C21H36O4
IUPAC Name (3s,4s)-3-ethyl-4-[(e,1s,5r,7s,8r,9r)-8-hydroxy-1,3,5,7,9-pentamethyl-6-oxo-undec-3-enyl]oxetan-2-one
Molecular Mass 352.508 g·mol−1
Heat of Formation -906.6 ± 16.7 kJ·mol−1
Dipole Moment 1.02 ± 1.08 D
Volume 485.51 Å 3
Surface Area 366.75 Å 2
HOMO Energy -9.22 ± 0.55 eV
LUMO Energy 0.97 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,4s)-3-ethyl-4-[(e,1s,5r,7s,8r,9r)-8-hydroxy-1,3,5,7,9-pentamethyl-6-oxo-undec-3-enyl]oxetan-2-one
  • (3s,4s)-3-ethyl-4-[(e,1s,5r,7s,8r,9r)-8-hydroxy-1,3,5,7,9-pentamethyl-6-oxoundec-3-enyl]-2-oxetanone
  • (3s,4s)-3-ethyl-4-[(e,1s,5r,7s,8r,9r)-8-hydroxy-6-keto-1,3,5,7,9-pentamethyl-undec-3-enyl]oxetan-2-one
  • (3s,4s)-3-ethyl-4-[(e,2s,6r,8s,9r,10r)-9-hydroxy-4,6,8,10-tetramethyl-7-oxo-dodec-4-en-2-yl]oxetan-2-one
  • (3s,4s)-3-ethyl-4-[(e,2s,6r,8s,9r,10r)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]oxetan-2-one
  • 2-ethyl-3,11-dihydroxy-4,6,8,10,12-pentamethyl-9-oxo-6-tetradecenoic acid 1,3-lactone
  • 2-oxetanone, 3-ethyl-4-(8-hydroxy-1,3,5,7,9-pentamethyl-6-oxo-3-undecenyl)-, (3s-(3-alpha,4-beta(1r*,3e,5s*,7r*,8s*,9s*)))-
  • ebelactone b microbial
InChIKey UNBMQQNYLCPCHS-VYNDPHDASA-N
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