Compound Identification
SMILES
CC(C)OC(=O)C1=C(C)C(C(N)=O)=C(NC(=O)C2=CC3=CC=CC=C3C(=O)O2)S1
InChIKey
InChIKey=XHOVMOLZHBZOEZ-UHFFFAOYSA-N
Formula
C20H18N2O6S
Mass
414.43
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
- Superclass Phenylpropanoids and polyketides
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Isocoumarins and derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Isocoumarins and derivatives
Alternative Parents
2-benzopyrans Thiophene carboxamides 2-heteroaryl carboxamides Pyranones and derivatives Benzenoids Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Primary carboxylic acid amides Carboxylic acid esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organonitrogen compounds Organooxygen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Isocoumarin - Benzopyran - 2-benzopyran - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Pyranone - Pyran - Benzenoid - Vinylogous amide - Thiophene - Heteroaromatic compound - Primary carboxylic acid amide - Lactone - Carboxylic acid ester - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.
External Descriptors
Not available