Modiolide A

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Properties Simple | Detailed

Formula C10H14O4
IUPAC Name (2r,4s,5e,7r,8z)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
Molecular Mass 198.216 g·mol−1
Heat of Formation -657.8 ± 16.7 kJ·mol−1
Dipole Moment 3.71 ± 1.08 D
Volume 236.52 Å 3
Surface Area 213.06 Å 2
HOMO Energy -10.35 ± 0.55 eV
LUMO Energy -0.49 ± eV
Point Group Symmetry C1
Synonyms
  • (3z,5r,6e,8s,10r)-5,8-dihydroxy-10-methyl-5,8,9,10-tetrahydrooxecin-2-one
  • (4r,7s,9r)-modiolide a
  • 2h-oxecin-2-one, 5,8,9,10-tetrahydro-5,8-dihydroxy-10-methyl-, (3z,5r,6e,8s,10r)-
  • 5,8-dihydroxy-10-methyl-5,8,9,10-tetrahydro-oxecin-2-one
  • rel-(3z,5r,6e,8s,10r)-5,8-dihydroxy-10-methyl-5,8,9,10-tetrahydro-2h-oxecin-2-one
InChIKey MKPZLFSGCUYQEY-JKPBTABPSA-N
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