Herbarumin Iii

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Formula C12H20O3
IUPAC Name (2r,4r,5e)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
Molecular Mass 212.285 g·mol−1
Heat of Formation -636.8 ± 16.7 kJ·mol−1
Dipole Moment 3.01 ± 1.08 D
Volume 273.93 Å 3
Surface Area 243.33 Å 2
HOMO Energy -9.54 ± 0.55 eV
LUMO Energy 0.83 ± eV
Point Group Symmetry C1
Synonyms
  • (6e,8r,10r)-8-hydroxy-10-propyl-3,4,5,8,9,10-hexahydrooxecin-2-one
  • (7r,9r)-7-hydroxy-9-propyl-5-nonen-9-olide
  • 2h-oxecin-2-one, 3,4,5,8,9,10-hexahydro-8-hydroxy-10-propyl-, (6e,8r,10r)-
  • 8-hydroxy-10-propyl-3,4,5,8,9,10-hexahydro-oxecin-2-one
  • rel-(6e,8r,10r)-8-hydroxy-10-propyl-3,4,5,8,9,10-hexahydro-2h-oxecin-2-one
InChIKey IWZXZFNLDPFUKQ-NAJRYUOPSA-N
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