Structure Information
Structure

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

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Taxonomic Classification

Taxonomy Tree

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

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

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