Compound Identification
SMILES
CCOC1(C)C(COC)CC(=O)C(C(=O)C2=C(C)C(OC)=C(C=C2)S(C)(=O)=O)C1=O
InChIKey
InChIKey=NODOVQCMWAKCTD-UHFFFAOYSA-N
Formula
C21H28O8S
Mass
440.51
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Organic oxygen compounds
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Class
Organooxygen compounds
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Subclass
Carbonyl compounds
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Level 5
Ketones
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Level 6
Aryl ketones
-
Level 7
Phenylketones
-
Level 8
Alkyl-phenylketones
- Level 9 Benzoylcyclohexane-1,3-diones
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Level 8
Alkyl-phenylketones
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Level 7
Phenylketones
-
Level 6
Aryl ketones
-
Level 5
Ketones
-
Subclass
Carbonyl compounds
-
Class
Organooxygen compounds
-
Superclass
Organic oxygen compounds
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Carbonyl compounds
Intermediate Tree Nodes
Ketones - Aryl ketones - Phenylketones - Alkyl-phenylketones
Direct Parent
Benzoylcyclohexane-1,3-diones
Alternative Parents
Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Toluenes Beta-diketones Alkyl aryl ethers Sulfones Cyclic ketones Dialkyl ethers Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzoylcyclohexane-1,3-dione - Benzenesulfonyl group - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Aryl alkyl ketone - Alkyl aryl ether - 1,3-diketone - Toluene - Monocyclic benzene moiety - 1,3-dicarbonyl compound - Benzenoid - Sulfonyl - Sulfone - Cyclic ketone - Ether - Dialkyl ether - Organic oxide - Organosulfur compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzoylcyclohexane-1,3-diones. These are alkyl-phenylketones where the alkyl group is a cyclohexane 1,3-dione.
External Descriptors
Not available