(5R,11As)-5-(4-Hydroxy-3,5-Dimethoxyphenyl)-5,6,11,11A-Tetrahydro-1H-[1,3]Oxazolo[3',4':1,6]Pyrido[3,4-B]Indol-3-One

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Properties Simple | Detailed

Formula C21H20N2O5
IUPAC Name (5r,11as)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,11,11a-tetrahydro-1h-[1,3]oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one
Molecular Mass 380.394 g·mol−1
Heat of Formation -534.1 ± 16.7 kJ·mol−1
Dipole Moment 2.61 ± 1.08 D
Volume 424.99 Å 3
Surface Area 366.87 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy 2.76 ± eV
Point Group Symmetry C1
Synonyms
  • (5r-cis)-5,6,11,11a-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-1h,3h-oxazolo(3',4':1,6)pyrido(3,4-b)indol-3-one
  • 1h,3h-oxazolo(3',4':1,6)pyrido(3,4-b)indol-3-one, 5,6,11,11a-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5r-cis)-
  • 1h,6h-3-one-5,4,11,11a-tetrahydro-5-(3,5-dimethoxy-4-hydroxyphenyl)oxazolo(3',4'-1,6)pyrido(3,4-b)indole
  • azatoxin
CAS Number(s)
  • 129564-92-7
InChIKey MIXLRUYCYZPSOQ-HXPMCKFVSA-N
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