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(3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)-1-piperazinyl]methyl]-5,8a-dimethyl-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)-3-[[4-(3-chlorophenyl)-1-piperazinyl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one
SpectraBase Compound ID 2viDxJMfLaZ
InChI InChI=1S/C25H33ClN2O2/c1-17-5-4-8-25(2)15-23-20(14-22(17)25)21(24(29)30-23)16-27-9-11-28(12-10-27)19-7-3-6-18(26)13-19/h3,6-7,13-14,17,20-21,23H,4-5,8-12,15-16H2,1-2H3/t17-,20+,21?,23+,25+/m0/s1
InChIKey NRPJJWPRMONTBJ-HZZSDGONSA-N
Mol Weight 429.0 g/mol
Molecular Formula C25H33ClN2O2
Exact Mass 428.223056 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID EQl75fVZKEe
Name (3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)-1-piperazinyl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one
Alternate Name(s) (3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one (3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one
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Formula C25H33ClN2O2
InChI InChI=1S/C25H33ClN2O2/c1-17-5-4-8-25(2)15-23-20(14-22(17)25)21(24(29)30-23)16-27-9-11-28(12-10-27)19-7-3-6-18(26)13-19/h3,6-7,13-14,17,20-21,23H,4-5,8-12,15-16H2,1-2H3/t17-,20+,21?,23+,25+/m0/s1
InChIKey NRPJJWPRMONTBJ-HZZSDGONSA-N
Molecular Weight 429.004 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)c1cc(Cl)ccc1
SPLASH splash10-0a4i-2960200000-5067eb6548b25b3eb3a1
Wiley ID 1436428