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CHEBI:138383 - (4S,7R)-7-isopropyl-4-methyloxepan-2-one

ChEBI IDCHEBI:138383
ChEBI Name(4S,7R)-7-isopropyl-4-methyloxepan-2-one
Stars
ASCII Name(4S,7R)-7-isopropyl-4-methyloxepan-2-one
DefinitionA 7-isopropyl-4-methyloxepan-2-one that has 4S,7R configuration.
Last Modified6 September 2017
Submitterlaimo
DownloadsMolfile
FormulaC10H18O2
Net Charge0
Average Mass170.252
Monoisotopic Mass170.13068
SMILESCC(C)[C@H]1CC[C@H](C)CC(=O)O1
InChIInChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1
InChIKeyGGAXPLCKKANQED-DTWKUNHWSA-N
ChEBI Ontology
Outgoing Relation(s)
(4S,7R)-7-isopropyl-4-methyloxepan-2-one (CHEBI:138383) has functional parent (+)-menthone (CHEBI:31)
(4S,7R)-7-isopropyl-4-methyloxepan-2-one (CHEBI:138383) is a 7-isopropyl-4-methyloxepan-2-one (CHEBI:50243)
(4S,7R)-7-isopropyl-4-methyloxepan-2-one (CHEBI:138383) is enantiomer of (4R,7S)-7-isopropyl-4-methyloxepan-2-one (CHEBI:50250)
Incoming Relation(s)
(4R,7S)-7-isopropyl-4-methyloxepan-2-one (CHEBI:50250) is enantiomer of (4S,7R)-7-isopropyl-4-methyloxepan-2-one (CHEBI:138383)
IUPAC Names 
(4S,7R)-4-methyl-7-(propan-2-yl)oxepan-2-one
(4S,7R)-7-isopropyl-4-methyloxepan-2-one
Synonyms  Source
(3S,6R)-6-hydroxy-3,7-dimethyloctanoic acid lactoneChEBI
(4S-trans)-7-isopropyl-4-methyloxepan-2-oneChEBI
UniProt Name  Source
(4S,7R)-7-isopropyl-4-methyloxepan-2-oneUniProt
Manual XrefsDatabases
CPD-10108MetaCyc
Registry NumbersSources
Reaxys:5329546Reaxys
Citations