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7-(2'-Hydroxy-5'-methylbenzyl)-5,6,7,8,9,10-hexahydro-2H-1,13,4,7,10-benzodioxatriazacyclopentadecine-3,11(4H,12H)-dione

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

7-(2'-Hydroxy-5'-methylbenzyl)-5,6,7,8,9,10-hexahydro-2H-1,13,4,7,10-benzodioxatriazacyclopentadecine-3,11(4H,12H)-dione
SpectraBase Compound ID LwENcMh8F1J
InChI InChI=1S/C22H27N3O5/c1-16-6-7-18(26)17(12-16)13-25-10-8-23-21(27)14-29-19-4-2-3-5-20(19)30-15-22(28)24-9-11-25/h2-7,12,26H,8-11,13-15H2,1H3,(H,23,27)(H,24,28)
InChIKey YAHFVHMEQZKYBD-UHFFFAOYSA-N
Mol Weight 413.47 g/mol
Molecular Formula C22H27N3O5
Exact Mass 413.195071 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID At7iEI6387I
Name 7-(2'-Hydroxy-5'-methylbenzyl)-5,6,7,8,9,10-hexahydro-2H-1,13,4,7,10-benzodioxatriazacyclopentadecine-3,11(4H,12H)-dione
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 413.195070976 u
Formula C22H27N3O5
InChI InChI=1S/C22H27N3O5/c1-16-6-7-18(26)17(12-16)13-25-10-8-23-21(27)14-29-19-4-2-3-5-20(19)30-15-22(28)24-9-11-25/h2-7,12,26H,8-11,13-15H2,1H3,(H,23,27)(H,24,28)
InChIKey YAHFVHMEQZKYBD-UHFFFAOYSA-N
Molecular Weight 413.474 g/mol
SMILES C=1(CN2CCNC(=O)COC3=CC=CC=C3OCC(NCC2)=O)C(=CC=C(C1)C)O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.89326