2-(2-Phenylethoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol, hexaacetate (isomer 1)

SpectraBase Compound ID	6YwIenacRME
InChI	InChI=1S/C31H40O16/c1-16(32)41-23-14-39-30(28(45-20(5)36)26(23)43-18(3)34)40-15-24-25(42-17(2)33)27(44-19(4)35)29(46-21(6)37)31(47-24)38-13-12-22-10-8-7-9-11-22/h7-11,23-31H,12-15H2,1-6H3
InChIKey	JYEKMJFKEGXZIX-UHFFFAOYSA-N Google Search
Mol Weight	668.6 g/mol
Molecular Formula	C31H40O16
Exact Mass	668.231635 g/mol

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SpectraBase Spectrum ID	FlsTVo9Ixqk
Name	2-(2-Phenylethoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol, hexaacetate (isomer 1)
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	668.231635192 u
Formula	C31H40O16
InChI	InChI=1S/C31H40O16/c1-16(32)41-23-14-39-30(28(45-20(5)36)26(23)43-18(3)34)40-15-24-25(42-17(2)33)27(44-19(4)35)29(46-21(6)37)31(47-24)38-13-12-22-10-8-7-9-11-22/h7-11,23-31H,12-15H2,1-6H3
InChIKey	JYEKMJFKEGXZIX-UHFFFAOYSA-N
SMILES	C(=O)(C)OC1C(OCC(OC(C)=O)C1OC(C)=O)OCC1OC(OCCC2=CC=CC=C2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
Spectrum/Structure Validation Score (Vapor Phase IR)	0.97365