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

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ChEBI Name (1R,2S,4S)-cinflubrolin
ChEBI ID CHEBI:229491
ChEBI ASCII Name (1R,2S,4S)-cinflubrolin
Definition The (1R,2S,4S)-isomer of cinflubrolin.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C17H22BrFO2
Net Charge 0
Average Mass 357.263
Monoisotopic Mass 356.07872
InChI InChI=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
InChIKey COHOXAPLFQQAGA-BBWFWOEESA-N
SMILES CC(C)[C@@]12CC[C@@](C)(O1)[C@H](C2)OCC1=C(F)C=CC=C1Br
Roles Classification
Biological Role(s): volatile oil component
Any plant metabolite that is found naturally as a component of a volatile oil.
(via cineole )
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ChEBI Ontology
Outgoing (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 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]heptane IUPAC
Registry Number Type Source
2984507-29-9 CAS Registry Number ChEBI
Last Modified
30 January 2024