(1β,2Alpha,6Alpha,11Alpha)-1,2,11-Trihydroxy-12,16-Dioxo-11,20-Epoxypicras-3-En-6-Yl 3-Methyl-2-Butenoate

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Properties Simple | Detailed

Formula C23H16O9
IUPAC Name 3,8-bis(2-hydroxyethynyl)-7-methyl-4-methylene-benzo[f]benzofuran-5,6,9-trione; formaldehyde; prop-1-yn-1-ol
Molecular Mass 436.368 g·mol−1
Heat of Formation -1562.7 ± 16.7 kJ·mol−1
Dipole Moment 5.98 ± 1.08 D
Volume 537.41 Å 3
Surface Area 412.69 Å 2
HOMO Energy -9.68 ± 0.55 eV
LUMO Energy 2.74 ± eV
Point Group Symmetry C1
Synonyms
  • 12-dehydro-6alpha-senecioyloxychaparrin
  • 12-dsoc
  • picras-3-ene-12,16-dione, 11,20-epoxy-1,2,11-trihydroxy-6-((3-methyl-1-oxo-2-butenyl)oxy)-, (1beta,2alpha,6alpha,11beta)-
CAS Number(s)
  • 103850-77-7
InChIKey KVDUCPNVQRXURP-LDWFOVIJSA-N
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