Tithofolinolide

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Properties Simple | Detailed

Formula C21H30O8
IUPAC Name [(3ar,4r,5ar,6r,8s,9s,9as,9bs)-8-acetoxy-6,9-dihydroxy-5a,9-dimethyl-3-methylene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g]benzofuran-4-yl] 2-methylpropanoate
Molecular Mass 410.458 g·mol−1
Heat of Formation -1544.0 ± 16.7 kJ·mol−1
Dipole Moment 5.57 ± 1.08 D
Volume 490.42 Å 3
Surface Area 385.62 Å 2
HOMO Energy -10.42 ± 0.55 eV
LUMO Energy 2.59 ± eV
Point Group Symmetry C1
Synonyms
  • 2-methylpropanoic acid [(3ar,4r,5ar,6r,8s,9s,9as,9bs)-8-acetoxy-6,9-dihydroxy-5a,9-dimethyl-3-methylene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g]benzofuran-4-yl] ester
  • 2-methylpropionic acid [(3ar,4r,5ar,6r,8s,9s,9as,9bs)-8-acetoxy-6,9-dihydroxy-2-keto-5a,9-dimethyl-3-methylene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g]benzofuran-4-yl] ester
  • [(3ar,4r,5ar,6r,8s,9s,9as,9bs)-8-acetoxy-6,9-dihydroxy-5a,9-dimethyl-3-methylene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g]benzofuran-4-yl] 2-methylpropanoate
  • [(3ar,4r,5ar,6r,8s,9s,9as,9bs)-8-acetyloxy-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydronaphtho[4,3-b]furan-4-yl] 2-methylpropanoate
InChIKey UABMYELNJDXARW-SYUVKRIKSA-N
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