For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

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

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

(3aR,5S,8aR,9aR)-3-[[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SpectraBase Compound ID 8ITP0uyeXdP
InChI InChI=1S/C26H35ClN2O2/c1-17-5-4-8-26(3)15-24-20(14-22(17)26)21(25(30)31-24)16-28-9-11-29(12-10-28)23-13-19(27)7-6-18(23)2/h6-7,13-14,17,20-21,24H,4-5,8-12,15-16H2,1-3H3/t17-,20+,21?,24+,26+/m0/s1
InChIKey RSUMDFBTCAAZNY-PXRZHAMJSA-N
Mol Weight 443.0 g/mol
Molecular Formula C26H35ClN2O2
Exact Mass 442.238706 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

Subscribe to view the full spectrum.

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID II2s3q9a455
Name (3ar,5S,8ar,9ar)-3-[[4-(5-Chloranyl-2-methyl-phenyl)piperazin-1-yl]methyl]-5,8A-dimethyl-3,3A,5,6,7,8,9,9A-octahydrobenzo[F][1]benzofuran-2-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 442.238706073 u
Formula C26H35ClN2O2
InChI InChI=1S/C26H35ClN2O2/c1-17-5-4-8-26(3)15-24-20(14-22(17)26)21(25(30)31-24)16-28-9-11-29(12-10-28)23-13-19(27)7-6-18(23)2/h6-7,13-14,17,20-21,24H,4-5,8-12,15-16H2,1-3H3/t17-,20+,21?,24+,26+/m0/s1
InChIKey RSUMDFBTCAAZNY-PXRZHAMJSA-N
Molecular Weight 443.031 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)C=1C=C(Cl)C=CC1C