Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 09:06:34 UTC
Update Date2022-08-31 06:44:45 UTC
Metabolite IDMMDBc0018964
Metabolite Identification
Common Name(3S)-6-hydroxy-8-methoxy-3-methyl-3,4-dihydroisocoumarin
DescriptionZINC31158115 belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. ZINC31158115 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC11H12O4
Average Mass208.213
Monoisotopic Mass208.073558866
IUPAC Name(3S)-6-hydroxy-8-methoxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one
Traditional Name(3S)-6-hydroxy-8-methoxy-3-methyl-3,4-dihydro-2-benzopyran-1-one
CAS Registry NumberNot Available
SMILES
[H][C@]1(C)CC2=CC(O)=CC(OC)=C2C(=O)O1
InChI Identifier
InChI=1S/C11H12O4/c1-6-3-7-4-8(12)5-9(14-2)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m0/s1
InChI KeyWGUHOBJSLARYHD-LURJTMIESA-N