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(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[4-(4-nitrophenyl)-1-piperazinyl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one

View entire compound with spectra: 1 MS (GC)

(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[4-(4-nitrophenyl)-1-piperazinyl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one
SpectraBase Compound ID 2RQx0nWojNd
InChI InChI=1S/C25H33N3O4/c1-17-4-3-9-25(2)15-23-20(14-22(17)25)21(24(29)32-23)16-26-10-12-27(13-11-26)18-5-7-19(8-6-18)28(30)31/h5-8,14,17,20-21,23H,3-4,9-13,15-16H2,1-2H3/t17-,20+,21?,23+,25+/m0/s1
InChIKey BZUHGFUCNPLPKX-HZZSDGONSA-N
Mol Weight 439.6 g/mol
Molecular Formula C25H33N3O4
Exact Mass 439.247107 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 8Vl60Z1hsE5
Name (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[4-(4-nitrophenyl)-1-piperazinyl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one
Alternate Name(s) (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[4-(4-nitrophenyl)piperazino]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one
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Formula C25H33N3O4
InChI InChI=1S/C25H33N3O4/c1-17-4-3-9-25(2)15-23-20(14-22(17)25)21(24(29)32-23)16-26-10-12-27(13-11-26)18-5-7-19(8-6-18)28(30)31/h5-8,14,17,20-21,23H,3-4,9-13,15-16H2,1-2H3/t17-,20+,21?,23+,25+/m0/s1
InChIKey BZUHGFUCNPLPKX-HZZSDGONSA-N
Molecular Weight 439.556 g/mol
SMILES C1(C(O[C@]2([C@@]1(C=C1[C@](CCC[C@@]1(C2)C)(C)[H])[H])[H])=O)CN1CCN(CC1)c1ccc(N(=O)=O)cc1
SPLASH splash10-00di-2790100000-a910d62ba202dfdd5b8b
Wiley ID 1444325