(5α,6α)-17-Methyl-3-[(2-Methyl-2-Propanyl)Oxy]-7,8-Didehydro-4,5-Epoxymorphinan-6-Ol

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Properties Simple | Detailed

Formula C21H27NO3
IUPAC Name (3s,4r,4ar,7s,7ar,12bs)-9-tert-butoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol
Molecular Mass 341.444 g·mol−1
Heat of Formation -413.6 ± 16.7 kJ·mol−1
Dipole Moment 4.11 ± 1.08 D
Volume 416.62 Å 3
Surface Area 328.46 Å 2
HOMO Energy -8.64 ± 0.55 eV
LUMO Energy 3.23 ± eV
Point Group Symmetry C1
Synonyms
  • 3-o-tert-butylmorphine
  • morphinan-6-ol, 7,8-didehydro-3-(1,1-dimethylethoxy)-4,5-epoxy-17-methyl-, (5alpha,6alpha)-
CAS Number(s)
  • 34332-27-9
InChIKey KGAFKGNBYPHAJK-JIDSPLGISA-N
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