The quantitative relationships between the retention of the stereoisomers of perhydroxanthene (PHX) on a column packed with graphitized thermal carbon black (GTCB) and their hypothetical molecular structures optimized by molecular mechanics have been established. From the GC-MS data obtained the structure of four novel stereoisomers have been elucidated. Along with the theoretically expected trans-anti-trans-, trans-syn-cis-and cis-anti-cis-isomers, the unusual stable stereoisomeric form of PHX has been found and elucidated as conformer B of the cis-syn-cis-isomer. The evidence for this assignment based on the obtained GC-and MS-data is discussed.
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