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CHEBI:229491 - (1R,2S,4S)-cinflubrolin

ChEBI IDCHEBI:229491
ChEBI Name(1R,2S,4S)-cinflubrolin
Stars
ASCII Name(1R,2S,4S)-cinflubrolin
DefinitionThe (1R,2S,4S)-isomer of cinflubrolin.
Last Modified30 January 2024
SubmitterAdnan
DownloadsMolfile
FormulaC17H22BrFO2
Net Charge0
Average Mass357.263
Monoisotopic Mass356.07872
SMILESCC(C)[C@@]12CC[C@@](C)(O1)[C@@H](OCc1c(F)cccc1Br)C2
InChIInChI=1S/C17H22BrFO2/c1-11(2)17-8-7-16(3,21-17)15(9-17)20-10-12-13(18)5-4-6-14(12)19/h4-6,11,15H,7-10H2,1-3H3/t15-,16+,17-/m0/s1
InChIKeyCOHOXAPLFQQAGA-BBWFWOEESA-N
Roles Classification
Biological Role:
volatile oil component  Any plant metabolite that is found naturally as a component of a volatile oil.
ChEBI Ontology
Outgoing Relation(s)
(1R,2S,4S)-cinflubrolin (CHEBI:229491) is a 2-[(2-bromo-6-fluorobenzyl)oxy]-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane (CHEBI:229490)
Incoming Relation(s)
cinflubrolin (CHEBI:229487) has part (1R,2S,4S)-cinflubrolin (CHEBI:229491)
IUPAC Name 
(1R,2S,4S)-2-[(2-bromo-6-fluorobenzyl)oxy]-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane
Synonym  Source
(1R,2S,4S)-2-[(2-bromo-6-fluorophenyl)methoxy]-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptaneIUPAC
Registry NumbersSources
CAS:2984507-29-9ChEBI