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(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol

PubChem CID: 11386564

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Compound Synonyms CHEMBL519405
Topological Polar Surface Area 197.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 666.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -2.1
Molecular Formula C22H32O13
Prediction Swissadme 0.0
Inchi Key AZWYALFKHJLDEH-AFDHUBDESA-N
Fcsp3 0.6363636363636364
Logs -1.561
Rotatable Bond Count 10.0
Logd -1.001
Compound Name (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 504.184
Formal Charge 0.0
Monoisotopic Mass 504.184
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 504.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 1.0
Esol -1.1116641428571439
Inchi InChI=1S/C22H32O13/c1-30-12-6-11(7-13(31-2)15(12)24)4-3-5-32-20-18(27)17(26)16(25)14(35-20)8-33-21-19(28)22(29,9-23)10-34-21/h3-4,6-7,14,16-21,23-29H,5,8-10H2,1-2H3/b4-3+/t14-,16-,17+,18-,19+,20-,21-,22-/m1/s1
Smiles COC1=CC(=CC(=C1O)OC)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 1.0