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(3aR,5S,8aR,9aR)-3-[[4-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-1-piperazinyl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one
SpectraBase Compound ID KMb2cvg1bMX
InChI InChI=1S/C27H38N2O2/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/h5,7,9,15,19,21-22,25H,6,8,10-14,16-17H2,1-4H3/t19-,21+,22?,25+,27+/m0/s1
InChIKey FUQREJMZEDWYJM-IOCZBNNISA-N
Mol Weight 422.6 g/mol
Molecular Formula C27H38N2O2
Exact Mass 422.293328 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID LHBzp77Flml
Name (3aR,5S,8aR,9aR)-3-[[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C27H38N2O2
InChI InChI=1S/C27H38N2O2/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/h5,7,9,15,19,21-22,25H,6,8,10-14,16-17H2,1-4H3/t19-,21+,22?,25+,27+/m0/s1
InChIKey FUQREJMZEDWYJM-IOCZBNNISA-N
Molecular Weight 422.613 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)c1c(c(C)ccc1)C
SPLASH splash10-0udi-3960100000-01ec9df5014cc9f2b2ee
Synonyms (3aR,5S,8aR,9aR)-3-[[4-(2,3-dimethylphenyl)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-(2,3-dimethylphenyl)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-(2,3-dimethylphenyl)piperazino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one
Wiley ID 1444320