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

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

(3aR,8aR,9aR)-3-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one
SpectraBase Compound ID 8DGYLvxAxgu
InChI InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12,20-21,25H,3-4,7-11,13-17H2,1-2H3/t20-,21?,25-,27-/m1/s1
InChIKey IACWTIIFAZUYBT-JOMNBINVSA-N
Mol Weight 452.6 g/mol
Molecular Formula C27H36N2O4
Exact Mass 452.267508 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID KhptUaylvU1
Name (3ar,8ar,9ar)-3-[[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl]-5,8A-dimethyl-3,3A,4,6,7,8,9,9A-octahydrobenzo[F]benzofuran-2-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 452.267507643 u
Formula C27H36N2O4
InChI InChI=1S/C27H36N2O4/c1-18-4-3-7-27(2)14-25-20(13-22(18)27)21(26(30)33-25)16-29-10-8-28(9-11-29)15-19-5-6-23-24(12-19)32-17-31-23/h5-6,12,20-21,25H,3-4,7-11,13-17H2,1-2H3/t20-,21?,25-,27-/m1/s1
InChIKey IACWTIIFAZUYBT-JOMNBINVSA-N
Molecular Weight 452.595 g/mol
SMILES C1(C(O[C@]2([C@@]1(CC=1[C@@](CCCC1C)(C)C2)[H])[H])=O)CN1CCN(CC1)CC1=CC=2OCOC2C=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.879595