Metabolomics Structure Database

 
MW REGNO: 61089
Common Name:(R)-etodolac
Systematic Name:[(1R)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
RefMet Name:Etodolac
Synonyms:(-)-[1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid; (-)-etodolac; (R)-(-)-etodolac [PubChem Synonyms]
Exact Mass:
287.1521 (neutral)    Calculate m/z:
Formula:C17H21NO3
InChIKey:NNYBQONXHNTVIJ-QGZVFWFLSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Indoles and derivatives [C0000211]
ClassyFire subclass:Indolyl carboxylic acids and derivatives [C0001290]
ClassyFire direct parent:Indolyl carboxylic acids and derivatives [C0001290]
SMILES:CCc1cccc2c3CCO[C@](CC)(CC(=O)O)c3[nH]c12
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 21  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 4  
van der Waals Molecular volume: 267.95 Å3 molecule-1  
Toplogical Polar Sufrace Area: 64.39 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 3  
logP: 3.51  
Molar Refractivity: 81.98  
Fraction sp3 Carbons: 0.47  
sp3 Carbons: 8  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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