2-Propenal, 3-[4-(.beta.-D-glucopyranosyloxy)-3,5-dimethoxyphenyl]-, (2E)-, tetraacetate

SpectraBase Compound ID	JCoMHhn39eJ
InChI	InChI=1S/C25H30O13/c1-13(27)33-12-20-22(34-14(2)28)23(35-15(3)29)24(36-16(4)30)25(37-20)38-21-18(31-5)10-17(8-7-9-26)11-19(21)32-6/h7-11,20,22-25H,12H2,1-6H3/b8-7+/t20-,22-,23+,24-,25+/m1/s1
InChIKey	JCNHLMKPIZIDKJ-YDCXVUHMSA-N Google Search
Mol Weight	538.5 g/mol
Molecular Formula	C25H30O13
Exact Mass	538.168641 g/mol

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SpectraBase Spectrum ID	AC0k5yJypj0
Name	2-Propenal, 3-[4-(.beta.-D-glucopyranosyloxy)-3,5-dimethoxyphenyl]-, (2E)-, tetraacetate
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	538.168641013 u
Formula	C25H30O13
InChI	InChI=1S/C25H30O13/c1-13(27)33-12-20-22(34-14(2)28)23(35-15(3)29)24(36-16(4)30)25(37-20)38-21-18(31-5)10-17(8-7-9-26)11-19(21)32-6/h7-11,20,22-25H,12H2,1-6H3/b8-7+/t20-,22-,23+,24-,25+/m1/s1
InChIKey	JCNHLMKPIZIDKJ-YDCXVUHMSA-N
Molecular Weight	538.502 g/mol
SMILES	C(OC(=O)C)[C@@]1([C@@](OC(=O)C)([C@](OC(=O)C)([C@@](OC(=O)C)([C@@](O1)(OC1=C(OC)C=C(\C=C\C=O)C=C1OC)[H])[H])[H])[H])[H]
Spectrum/Structure Validation Score (Vapor Phase IR)	0.956969