8-Hydroxy-4-methyl-3-((1S)-1-methylpropyl)-6-oxo-6H-2-benzopyran-7-carboxylic acid
Basic information
- CAS
3615-05-2- Standard SMILES
CC[C@H](C)c1occ2c(O)c(C(=O)O)c(=O)cc-2c1C- InChIKey
DZBCEUTUWOWUDY-ZETCQYMHSA-N- Molecular formula
- C15H16O5
- Average molar mass
- 276.28 g/mol
- Monoisotopic mass
- 276.09977361
Overview
Ascochitine is a member of benzenes and a carbonyl compound.
Names & identifiers
- Preferred name
- 8-Hydroxy-4-methyl-3-((1S)-1-methylpropyl)-6-oxo-6H-2-benzopyran-7-carboxylic acid
- IUPAC
- 3-[(2S)-butan-2-yl]-8-hydroxy-4-methyl-6-oxoisochromene-7-carboxylic acid
- English name
- 8-Hydroxy-4-methyl-3-[(S)-1-methylpropyl]-6-oxo-6H-2-benzopyran-7-carboxylic acid
- Molecular weight
- 0
Names & synonyms
Ascochitine3615-05-2CO17L3VWWJNSC-1143446H-2-Benzopyran-7-carboxylic acid, 8-hydroxy-4-methyl-3-(1-methylpropyl)-6-oxo-, (S)-RefChem:10747098-Hydroxy-4-methyl-3-((1S)-1-methylpropyl)-6-oxo-6H-2-benzopyran-7-carboxylic acidNSC114344Aschchitine from B624868 K051AscochytinAscochitin6H-2-Benzopyran-7-carboxylic acid, 8-hydroxy-4-methyl-3-[(1S)-1-methylpropyl]-6-oxo-
Show more names
8-Hydroxy-4-methyl-3-[(S)-1-methylpropyl]-6-oxo-6H-2-benzopyran-7-carboxylic acid3-[(S)-1-Methylpropyl]-4-methyl-6-oxo-8-hydroxy-6H-2-benzopyran-7-carboxylic acid
6H-2-BENZOPYRAN-7-CARBOXYLIC ACID, 8-HYDROXY-4-METHYL-3-((1S)-1-METHYLPROPYL)-6-OXO-UNII-CO17L3VWWJorb2942982CHEMBL1964740DTXSID80957563CHEBI:172513TN9074NSC 114344
Database identifiers
- CAS
3615-05-2
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 616
Physicochemical properties
- LogP
- 3.231 · 3.231 (est)
- FDA UNII
- 17 L3VWWJ · CO17L3VWWJ
Chemistry & industry
Applications
UsesAscochitine, a polyketide-derived secondary metabolite, is a selective antifungal agent. Ascochitine exhibits broad-spectrum phytotoxicity and antimicrobial activities[1].
Additional notes
DefinitionChEBI: Ascochitine is a carbonyl compound and a member of benzenes.
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Compound notes
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