compound 4rr [PMID: 1656041]   Click here for help

GtoPdb Ligand ID: 2967

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 55.76
Molecular weight 380.18
XLogP 4.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC1CC(COc2c(C)cc(cc2C(C2CCCCC2)Cl)C)OC(=O)C1
Isomeric SMILES O[C@@H]1C[C@@H](COc2c(C)cc(cc2C(C2CCCCC2)Cl)C)OC(=O)C1
InChI InChI=1S/C21H29ClO4/c1-13-8-14(2)21(25-12-17-10-16(23)11-19(24)26-17)18(9-13)20(22)15-6-4-3-5-7-15/h8-9,15-17,20,23H,3-7,10-12H2,1-2H3/t16-,17+,20?/m1/s1
InChI Key JEIUHLQCZMJKSE-LIHHCBPRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4R,6S)-6-[[2-[chloro(cyclohexyl)methyl]-4,6-dimethylphenoxy]methyl]-4-hydroxyoxan-2-one
Database Links Click here for help
GtoPdb PubChem SID 135649810
PubChem CID 91623350
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UniChem Connectivity Search for chemical match using the InChIKey JEIUHLQCZMJKSE-LIHHCBPRSA-N