Compound Identification
SMILES
CC1(C)CC(=O)OC2=CC(I)=C(OS(C)(=O)=O)C=C12
InChIKey
InChIKey=XCWYKQNURATKGK-UHFFFAOYSA-N
Formula
C12H13IO5S
Mass
396.2
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Phenylpropanoids and polyketides
- Class 3,4-dihydrocoumarins
-
Superclass
Phenylpropanoids and polyketides
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
3,4-dihydrocoumarins
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
3,4-dihydrocoumarins
Alternative Parents
1-benzopyrans Sulfonic acid esters Organosulfonic acid esters Benzenoids Aryl iodides Sulfonyls Methanesulfonates Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
3,4-dihydrocoumarin - Chromane - Benzopyran - 1-benzopyran - Aryl halide - Aryl iodide - Benzenoid - Organosulfonic acid ester - Sulfonic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Methanesulfonate - Carboxylic acid ester - Lactone - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organosulfur compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organoiodide - Hydrocarbon derivative - Organohalogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 3,4-dihydrocoumarins. These are 3,4-dihydrogenated coumarins. Coumarin is a bicyclic compound that a 1-benzopyran carrying an oxo group at the 2-position.
External Descriptors
Not available