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(R)-4-Hydroxy-5-(hydroxymethyl)-3-(1-oxohexadecyl)-2(5H)-furanone

PubChem CID: 54678922

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Compound Synonyms RK-682, 150627-37-5, CHEMBL426373, (R)-4-Hydroxy-5-(hydroxymethyl)-3-(1-oxohexadecyl)-2(5H)-furanone, (5R)-3-Hexadecanoyl-5-hydroxymethyltetronic acid, SCHEMBL4403663, DTXSID50715652, GLXC-20267, BDBM50093526, HY-135564A, RK-682, >=98% (HPLC), (2R)-4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one, (5R)-3-Hexadecanoyl-4-hydroxy-5-(hydroxymethyl)furan-2(5H)-one
Topological Polar Surface Area 83.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 455.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P51452, P30306, P18031, P17706, Q9Y251
Iupac Name (2R)-4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
Prediction Hob 0.0
Target Id NPT1211, NPT178, NPT1210, NPT3012
Xlogp 6.7
Molecular Formula C21H36O5
Prediction Swissadme 0.0
Inchi Key KZTSLHQKWLYYAC-GOSISDBHSA-N
Fcsp3 0.8095238095238095
Logs -3.511
Rotatable Bond Count 16.0
Logd 4.438
Compound Name (R)-4-Hydroxy-5-(hydroxymethyl)-3-(1-oxohexadecyl)-2(5H)-furanone
Prediction Hob Swissadme 0.0
Exact Mass 368.256
Formal Charge 0.0
Monoisotopic Mass 368.256
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 368.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -5.2960868
Inchi InChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(23)19-20(24)18(16-22)26-21(19)25/h18,22,24H,2-16H2,1H3/t18-/m1/s1
Smiles CCCCCCCCCCCCCCCC(=O)C1=C([C@H](OC1=O)CO)O
Nring 1.0
Defined Bond Stereocenter Count 0.0