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Propanedioic acid, [1,3-benzodioxol-5-yl(2-oxocyclohexyl)methyl]-, dimethyl ester, [S-(R*,R*)]-
SpectraBase Compound ID 9gBAI888KI9
InChI InChI=1S/C19H22O7/c1-23-18(21)17(19(22)24-2)16(12-5-3-4-6-13(12)20)11-7-8-14-15(9-11)26-10-25-14/h7-9,12,16-17H,3-6,10H2,1-2H3
InChIKey VSILGRRPJAVIJD-UHFFFAOYSA-N
Mol Weight 362.38 g/mol
Molecular Formula C19H22O7
Exact Mass 362.136553 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID JlvVSTkhf47
Name Propanedioic acid, [1,3-benzodioxol-5-yl(2-oxocyclohexyl)methyl]-, dimethyl ester, [S-(R*,R*)]-
CAS Registry Number 86661-26-9
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C19H22O7
InChI InChI=1S/C19H22O7/c1-23-18(21)17(19(22)24-2)16(12-5-3-4-6-13(12)20)11-7-8-14-15(9-11)26-10-25-14/h7-9,12,16-17H,3-6,10H2,1-2H3
InChIKey VSILGRRPJAVIJD-UHFFFAOYSA-N
Molecular Weight 362.378 g/mol
SMILES C1(CCCCC1=O)C(C(C(=O)OC)C(=O)OC)c1ccc2c(c1)OCO2
SPLASH splash10-014i-0902000000-76ad95d46f8e2f575292
Source of Spectrum K-116-2256-0
Synonyms Dimethyl 2-[1,3-benzodioxol-5-yl(2-oxocyclohexyl)methyl]malonate Dimethylester of (-)-(1'S,1''S)-[(1,3-benzodioxol-5-yl)(2-oxocyclohexyl)methyl]propandicarboxylic acid Dimethylester of (-)-(1'S,1''S)-[(1,3-Benzodioxol-5-yl)(2-oxocyclohexyl)methyl]propandicarboxylic acid Malonic acid, 2-[(benzodioxol-5-yl)(cyclohexan-1-on-2-yl)]methyl-, dimethyl ester
Wiley ID 1349497