(3β)-12,13-Epoxytrichothec-9-Ene-3,15-Diol

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Properties Simple | Detailed

Formula C15H22O4
IUPAC Name (1r,2r,7r,9r,10r,12s)-2-(hydroxymethyl)-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol
Molecular Mass 266.333 g·mol−1
Heat of Formation -592.3 ± 16.7 kJ·mol−1
Dipole Moment 4.33 ± 1.08 D
Volume 317.58 Å 3
Surface Area 259.96 Å 2
HOMO Energy -9.28 ± 0.55 eV
LUMO Energy 1.11 ± eV
Point Group Symmetry C1
Synonyms
  • 3,15-dideacetylcalonectrin
  • 3,15-didesacetylcalonectrin
  • 3,15-dihydroxy-12,13-epoxytrichothec-9-ene
  • isoverrucarol
  • tricothec-9-ene-3,15-diol, 12,13-epoxy-, (3alpha)-
CAS Number(s)
  • 38818-67-6
InChIKey NBRKAFIHDFEBCP-OJVARPOJSA-N
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Elements H C O