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(3S,3aS,4S,4aR,5S,9aR)-3-[(4-benzyl-1-piperidinyl)methyl]-4-hydroxy-4a,5-dimethyl-3a,4,4a,5,6,7,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one

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

(3S,3aS,4S,4aR,5S,9aR)-3-[(4-benzyl-1-piperidinyl)methyl]-4-hydroxy-4a,5-dimethyl-3a,4,4a,5,6,7,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one
SpectraBase Compound ID AoaOhdlnphV
InChI InChI=1S/C27H37NO3/c1-18-7-6-10-21-16-23-24(25(29)27(18,21)2)22(26(30)31-23)17-28-13-11-20(12-14-28)15-19-8-4-3-5-9-19/h3-5,8-10,18,20,22-25,29H,6-7,11-17H2,1-2H3/t18?,22?,23-,24-,25?,27-/m1/s1
InChIKey LFQOBUGWTJTTGE-QOUSLOHLSA-N
Mol Weight 423.6 g/mol
Molecular Formula C27H37NO3
Exact Mass 423.277344 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID K8Apk57seB2
Name (3S,3as,4S,4ar,5S,9ar)-3-[(4-Benzyl-1-piperidinyl)methyl]-4-hydroxy-4A,5-dimethyl-3A,4,4A,5,6,7,9,9A-octahydronaphtho[2,3-B]furan-2(3H)-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 423.277344052 u
Formula C27H37NO3
InChI InChI=1S/C27H37NO3/c1-18-7-6-10-21-16-23-24(25(29)27(18,21)2)22(26(30)31-23)17-28-13-11-20(12-14-28)15-19-8-4-3-5-9-19/h3-5,8-10,18,20,22-25,29H,6-7,11-17H2,1-2H3/t18?,22?,23-,24-,25?,27-/m1/s1
InChIKey LFQOBUGWTJTTGE-QOUSLOHLSA-N
Molecular Weight 423.597 g/mol
SMILES C1([C@]2(C([C@@]3(C(CCC=C3C[C@@]2([H])OC1=O)C)C)O)[H])CN1CCC(CC=2C=CC=CC2)CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.929872