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

*Links on SpectraBase are not permalinks.

(3aR,5S,8aR,9aR)-3-[[4-(4-methoxyphenyl)-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 NMR, and 1 MS (GC)

(3aR,5S,8aR,9aR)-3-[[4-(4-methoxyphenyl)-1-piperazinyl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one
SpectraBase Compound ID 89hCYfyba0B
InChI InChI=1S/C26H36N2O3/c1-18-5-4-10-26(2)16-24-21(15-23(18)26)22(25(29)31-24)17-27-11-13-28(14-12-27)19-6-8-20(30-3)9-7-19/h6-9,15,18,21-22,24H,4-5,10-14,16-17H2,1-3H3/t18-,21+,22?,24+,26+/m0/s1
InChIKey NEMYITZDZJMTDV-MGHPVJJLSA-N
Mol Weight 424.6 g/mol
Molecular Formula C26H36N2O3
Exact Mass 424.272593 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

View the Full Spectrum for FREE!

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

SpectraBase Spectrum ID Co816yzI7Yu
Name (3ar,5S,8ar,9ar)-3-[[4-(4-Methoxyphenyl)-1-piperazinyl]methyl]-5,8A-dimethyl-3,3A,5,6,7,8,9,9A-octahydrobenzo[F]benzofuran-2-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 424.272593024 u
Formula C26H36N2O3
InChI InChI=1S/C26H36N2O3/c1-18-5-4-10-26(2)16-24-21(15-23(18)26)22(25(29)31-24)17-27-11-13-28(14-12-27)19-6-8-20(30-3)9-7-19/h6-9,15,18,21-22,24H,4-5,10-14,16-17H2,1-3H3/t18-,21+,22?,24+,26+/m0/s1
InChIKey NEMYITZDZJMTDV-MGHPVJJLSA-N
Molecular Weight 424.585 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)C1=CC=C(C=C1)OC