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(3aR,8aR,9aR)-3-[[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f]benzofuran-2-one

View entire compound with spectra: 1 MS (GC)

(3aR,8aR,9aR)-3-[[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f]benzofuran-2-one
SpectraBase Compound ID 2tkOSb8hAtz
InChI InChI=1S/C27H36N2O2/c1-18-7-5-9-24(20(18)3)29-13-11-28(12-14-29)17-22-21-15-23-19(2)8-6-10-27(23,4)16-25(21)31-26(22)30/h5,7-9,15,21-22,25H,6,10-14,16-17H2,1-4H3/t21-,22?,25-,27-/m1/s1
InChIKey QZODJIXEZBBWEI-NSFLQCRRSA-N
Mol Weight 420.6 g/mol
Molecular Formula C27H36N2O2
Exact Mass 420.277678 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2y3uApqRPY4
Name (3aR,8aR,9aR)-3-[[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f]benzofuran-2-one
Alternate Name(s) (3aR,8aR,9aR)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f]benzofuran-2-one (3aR,8aR,9aR)-3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (3aR,8aR,9aR)-3-[[4-(2,3-dimethylphenyl)piperazino]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f]benzofuran-2-one
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Formula C27H36N2O2
InChI InChI=1S/C27H36N2O2/c1-18-7-5-9-24(20(18)3)29-13-11-28(12-14-29)17-22-21-15-23-19(2)8-6-10-27(23,4)16-25(21)31-26(22)30/h5,7-9,15,21-22,25H,6,10-14,16-17H2,1-4H3/t21-,22?,25-,27-/m1/s1
InChIKey QZODJIXEZBBWEI-NSFLQCRRSA-N
Molecular Weight 420.597 g/mol
SMILES C1(C(O[C@]2([C@@]1(C=C1C(=CCC[C@@]1(C2)C)C)[H])[H])=O)CN1CCN(CC1)c1c(c(C)ccc1)C
SPLASH splash10-0uk9-5930100000-5ccda50398eed7e2dc82
Wiley ID 1445443