EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:64231 - (3S,6S)-6-isopropenyl-3-methyloxepan-2-one

ChEBI IDCHEBI:64231
ChEBI Name(3S,6S)-6-isopropenyl-3-methyloxepan-2-one
Stars
ASCII Name(3S,6S)-6-isopropenyl-3-methyloxepan-2-one
DefinitionAn optically active form of 6-isopropenyl-3-methyloxepan-2-one having (3S,6S)-configuration.
Last Modified7 June 2017
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC10H16O2
Net Charge0
Average Mass168.236
Monoisotopic Mass168.11503
SMILESC=C(C)[C@@H]1CC[C@H](C)C(=O)OC1
InChIInChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1
InChIKeyBBKYOZJVRPOMGL-DTWKUNHWSA-N
ChEBI Ontology
Outgoing Relation(s)
(3S,6S)-6-isopropenyl-3-methyloxepan-2-one (CHEBI:64231) is a 6-isopropenyl-3-methyloxepan-2-one (CHEBI:64229)
IUPAC Name 
(3S,6S)-3-methyl-6-(prop-1-en-2-yl)oxepan-2-one
UniProt Name  Source
(3S,6S)-6-isopropenyl-3-methyloxepan-2-oneUniProt
Manual XrefsDatabases
CPD-10068MetaCyc
C11403KEGG COMPOUND
Registry NumbersSources
Reaxys:11141204Reaxys