CHEBI:64232 - (3S,6R)-6-isopropenyl-3-methyloxepan-2-one

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (3S,6R)-6-isopropenyl-3-methyloxepan-2-one
ChEBI ID CHEBI:64232
ChEBI ASCII Name (3S,6R)-6-isopropenyl-3-methyloxepan-2-one
Definition An optically active form of 6-isopropenyl-3-methyloxepan-2-one having (3S,6R)-configuration.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C10H16O2
Net Charge 0
Average Mass 168.23280
Monoisotopic Mass 168.11503
InChI InChI=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
InChIKey BBKYOZJVRPOMGL-IUCAKERBSA-N
SMILES C[C@H]1CC[C@@H](COC1=O)C(C)=C
ChEBI Ontology
Outgoing (3S,6R)-6-isopropenyl-3-methyloxepan-2-one (CHEBI:64232) is a 6-isopropenyl-3-methyloxepan-2-one (CHEBI:64229)
IUPAC Name
(3S,6R)-3-methyl-6-(prop-1-en-2-yl)oxepan-2-one
Synonym Source
(3S,6R)-6-isopropenyl-3-methyloxepan-2-one UniProt
Manual Xrefs Databases
C11418 KEGG COMPOUND
CPD-10069 MetaCyc
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Registry Number Type Source
11141199 Reaxys Registry Number Reaxys
Last Modified
07 June 2017
General Comment
2012-03-21 Stereocentre at position 6 incorrectly assigned as (S) in MetaCyc.