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(2S,3R,4S,5S,6R)-2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

PubChem CID: 101565910

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Topological Polar Surface Area 197.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 582.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (2S,3R,4S,5S,6R)-2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -3.3
Molecular Formula C20H30O13
Prediction Swissadme 0.0
Inchi Key ZIRLIRWWNWLPFZ-GINBEAGASA-N
Fcsp3 0.7
Logs -1.069
Rotatable Bond Count 8.0
Logd -1.341
Compound Name (2S,3R,4S,5S,6R)-2-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 478.169
Formal Charge 0.0
Monoisotopic Mass 478.169
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 478.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -0.3591168545454557
Inchi InChI=1S/C20H30O13/c1-28-10-3-8(5-21)4-11(29-2)18(10)33-20-17(27)15(25)14(24)12(32-20)7-31-19-16(26)13(23)9(22)6-30-19/h3-4,9,12-17,19-27H,5-7H2,1-2H3/t9-,12-,13+,14-,15+,16-,17-,19+,20+/m1/s1
Smiles COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)OC)CO
Nring 3.0
Defined Bond Stereocenter Count 0.0

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