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

*Links on SpectraBase are not permalinks.

(2S,3S)-2,5-bis{(Benzo[d]-(1,3)-dioxol-6'-yl)-2-[methyl-[(4R,5R)-2',2'-dimethyl-4'-phenyl-1',3'-dioxan-5'-yl)amino}-3-methyl-5-oxopentanenitrile

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

(2S,3S)-2,5-bis{(Benzo[d]-(1,3)-dioxol-6'-yl)-2-[methyl-[(4R,5R)-2',2'-dimethyl-4'-phenyl-1',3'-dioxan-5'-yl)amino}-3-methyl-5-oxopentanenitrile
SpectraBase Compound ID 5volBnjvEEV
InChI InChI=1S/C33H34N2O7/c1-21(14-26(36)23-10-12-27-29(15-23)39-19-37-27)33(18-34,24-11-13-28-30(16-24)40-20-38-28)35(4)25-17-41-32(2,3)42-31(25)22-8-6-5-7-9-22/h5-13,15-16,21,25,31H,14,17,19-20H2,1-4H3/t21-,25-,31-,33-/m0/s1
InChIKey XMXRMSZNVWKETG-QKKVECBBSA-N
Mol Weight 570.6 g/mol
Molecular Formula C33H34N2O7
Exact Mass 570.236601 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

View the Full Spectrum for FREE!

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

SpectraBase Spectrum ID Gh1t8oBfe2P
Name (2S,3S)-2,5-bis{(Benzo[D]-(1,3)-dioxol-6'-yl)-2-[methyl-[(4R,5R)-2',2'-dimethyl-4'-phenyl-1',3'-dioxan-5'-yl)amino}-3-methyl-5-oxopentanenitrile
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 570.236601436 u
Formula C33H34N2O7
InChI InChI=1S/C33H34N2O7/c1-21(14-26(36)23-10-12-27-29(15-23)39-19-37-27)33(18-34,24-11-13-28-30(16-24)40-20-38-28)35(4)25-17-41-32(2,3)42-31(25)22-8-6-5-7-9-22/h5-13,15-16,21,25,31H,14,17,19-20H2,1-4H3/t21-,25-,31-,33-/m0/s1
InChIKey XMXRMSZNVWKETG-QKKVECBBSA-N
Molecular Weight 570.642 g/mol
SMILES [C@](N([C@@]1([C@@](OC(OC1)(C)C)(C=1C=CC=CC1)[H])[H])C)(C1=CC=2OCOC2C=C1)([C@](CC(C1=CC=2OCOC2C=C1)=O)(C)[H])C#N
Spectrum/Structure Validation Score (Vapor Phase IR) 0.936376