(3Ar,4S,6Ar,8R,9S,9As,9Bs)-9-(Chloromethyl)-8,9-Dihydroxy-3,6-Bis(Methylene)-2-Oxododecahydroazuleno[4,5-B]Furan-4-Yl (2S)-3-Chloro-2-Hydroxy-2-Methylpropanoate

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Properties Simple | Detailed

Formula C19H24Cl2O7
IUPAC Name [(3ar,4s,6ar,8r,9s,9as,9bs)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2s)-3-chloro-2-hydroxy-2-methyl-propanoate
Molecular Mass 435.296 g·mol−1
Heat of Formation -1320.3 ± 16.7 kJ·mol−1
Dipole Moment 4.49 ± 1.08 D
Volume 479.69 Å 3
Surface Area 375.75 Å 2
HOMO Energy -10.48 ± 0.55 eV
LUMO Energy -0.71 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-3-chloro-2-hydroxy-2-methyl-propionic acid [(3ar,4s,6ar,8r,9s,9as,9bs)-9-(chloromethyl)-8,9-dihydroxy-2-keto-3,6-dimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[5,4-d]furan-4-yl] ester
  • (2s)-3-chloro-2-hydroxy-2-methylpropanoic acid [(3ar,4s,6ar,8r,9s,9as,9bs)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] ester
  • [(3ar,4s,6ar,8r,9s,9as,9bs)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2s)-3-chloro-2-hydroxy-2-methyl-propanoate
  • [(3ar,4s,6ar,8r,9s,9as,9bs)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2s)-3-chloro-2-hydroxy-2-methyl-propanoate
  • [(3ar,4s,6ar,8r,9s,9as,9bs)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2s)-3-chloro-2-hydroxy-2-methylpropanoate
  • chlorohyssopifolin a
CAS Number(s)
  • 37006-36-3
InChIKey NUVAJKJDTZTFLK-KPSOQAITSA-N
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