Compound Identification
SMILES
CC1(C)CCC[C@]2(C)[C@@H]1C[C@H](O)C13C[C@@](COC(=O)C4=CC=C(Br)C=C4)(C[C@@H]4O[C@]214)C=C3
InChIKey
InChIKey=XRJFRXRBPQBNOI-UWNSIUDESA-N
Formula
C27H33BrO4
Mass
501.461
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
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Superclass
Benzenoids
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Class
Benzene and substituted derivatives
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Subclass
Benzoic acids and derivatives
- Level 5 Benzoic acid esters
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Subclass
Benzoic acids and derivatives
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Class
Benzene and substituted derivatives
-
Superclass
Benzenoids
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Benzoic acid esters
Alternative Parents
4-halobenzoic acids and derivatives Benzoyl derivatives Oxepanes Bromobenzenes Aryl bromides Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzoate ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Bromobenzene - Halobenzene - Oxepane - Aryl bromide - Aryl halide - Cyclic alcohol - Secondary alcohol - Carboxylic acid ester - Organoheterocyclic compound - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Ether - Oxirane - Dialkyl ether - Organooxygen compound - Alcohol - Organic oxide - Organic oxygen compound - Organohalogen compound - Hydrocarbon derivative - Organobromide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
External Descriptors
Not available