26-Ethoxy-28-hydroxy-5-iodocalix[4]arenecrown-4

SpectraBase Compound ID	85Hdy1e9pAT
InChI	InChI=1S/C36H37IO6/c1-2-41-34-24-6-3-7-25(34)19-27-9-5-11-29-21-31-23-32(37)22-30(33(31)38)20-28-10-4-8-26(18-24)35(28)42-16-14-39-12-13-40-15-17-43-36(27)29/h3-11,22-23,38H,2,12-21H2,1H3
InChIKey	WHIKHKJCHAWKLB-UHFFFAOYSA-N Google Search
Mol Weight	692.6 g/mol
Molecular Formula	C36H37IO6
Exact Mass	692.163484 g/mol

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SpectraBase Spectrum ID	1tahpI3CVHa
Name	26-Ethoxy-28-hydroxy-5-iodocalix[4]arenecrown-4
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	692.163483905 u
Formula	C36H37IO6
InChI	InChI=1S/C36H37IO6/c1-2-41-34-24-6-3-7-25(34)19-27-9-5-11-29-21-31-23-32(37)22-30(33(31)38)20-28-10-4-8-26(18-24)35(28)42-16-14-39-12-13-40-15-17-43-36(27)29/h3-11,22-23,38H,2,12-21H2,1H3
InChIKey	WHIKHKJCHAWKLB-UHFFFAOYSA-N
Molecular Weight	692.590 g/mol
SMILES	C=12C(=C(CC=3C4=C(CC=5C(=C(CC=6C(=C(C2)C=CC6)OCCOCCOCCO4)C=CC5)OCC)C=CC3)C=C(C1)I)O
Spectrum/Structure Validation Score (Vapor Phase IR)	0.932935