frescolat ML   Click here for help

GtoPdb Ligand ID: 2466

Synonyms: (-)-menthyl lactate
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 4
Topological polar surface area 46.53
Molecular weight 228.17
XLogP 3.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1CCC(C(C1)OC(=O)C(O)C)C(C)C
Isomeric SMILES C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C(O)C)C(C)C
InChI InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3/t9-,10?,11+,12-/m1/s1
InChI Key UJNOLBSYLSYIBM-SGUBAKSOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxypropanoate
Synonyms Click here for help
(-)-menthyl lactate
Database Links Click here for help
CAS Registry No. 185915-25-7 (source: Scifinder)
GtoPdb PubChem SID 53800999
PubChem CID 62151
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