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(3aS,4R,5R,7aS)-7-bromo-4,5-bis(methoxymethoxy)-2-(4-methoxyphenyl)-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxole

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(3aS,4R,5R,7aS)-7-bromo-4,5-bis(methoxymethoxy)-2-(4-methoxyphenyl)-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxole
SpectraBase Compound ID CCpwpqa5Ngr
InChI InChI=1S/C18H23BrO7/c1-20-9-23-14-8-13(19)15-17(16(14)24-10-21-2)26-18(25-15)11-4-6-12(22-3)7-5-11/h4-8,14-18H,9-10H2,1-3H3/t14-,15-,16-,17-,18?/m1/s1
InChIKey KNFJOUPNGWANHC-XNIMBYMISA-N
Mol Weight 431.28 g/mol
Molecular Formula C18H23BrO7
Exact Mass 430.062716 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID K8lij7TUPG2
Name (3as,4R,5R,7as)-7-Bromo-4,5-bis(methoxymethoxy)-2-(4-methoxyphenyl)-3A,4,5,7A-tetrahydrobenzo[D][1,3]dioxole
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 430.062716074 u
Formula C18H23BrO7
InChI InChI=1S/C18H23BrO7/c1-20-9-23-14-8-13(19)15-17(16(14)24-10-21-2)26-18(25-15)11-4-6-12(22-3)7-5-11/h4-8,14-18H,9-10H2,1-3H3/t14-,15-,16-,17-,18?/m1/s1
InChIKey KNFJOUPNGWANHC-XNIMBYMISA-N
Molecular Weight 431.279 g/mol
SMILES [C@]1([C@]2([C@]([H])(OC(C3=CC=C(C=C3)OC)O2)C(=C[C@]1(OCOC)[H])Br)[H])(OCOC)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.968259