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11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 3-hydroxy-8-methoxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-, phenylmethyl ester

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11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 3-hydroxy-8-methoxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-, phenylmethyl ester
SpectraBase Compound ID 3ncVxda4K9E
InChI InChI=1S/C34H38O8/c1-4-6-9-15-24(35)17-23-18-25(36)19-28-30(23)34(38)42-29-20-27(39-3)31(26(32(29)41-28)16-10-7-5-2)33(37)40-21-22-13-11-8-12-14-22/h8,11-14,18-20,36H,4-7,9-10,15-17,21H2,1-3H3
InChIKey CGVFOMPANXGZRX-UHFFFAOYSA-N
Mol Weight 574.7 g/mol
Molecular Formula C34H38O8
Exact Mass 574.256668 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Jl3uTm7F70i
Name 11H-Dibenzo[B,E][1,4]dioxepin-7-carboxylic acid, 3-hydroxy-8-methoxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-, phenylmethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 574.256668176 u
Formula C34H38O8
InChI InChI=1S/C34H38O8/c1-4-6-9-15-24(35)17-23-18-25(36)19-28-30(23)34(38)42-29-20-27(39-3)31(26(32(29)41-28)16-10-7-5-2)33(37)40-21-22-13-11-8-12-14-22/h8,11-14,18-20,36H,4-7,9-10,15-17,21H2,1-3H3
InChIKey CGVFOMPANXGZRX-UHFFFAOYSA-N
Molecular Weight 574.670 g/mol
SMILES C1(C=2C(OC=3C(O1)=CC(=C(C(OCC=1C=CC=CC1)=O)C3CCCCC)OC)=CC(=CC2CC(=O)CCCCC)O)=O