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

PubChem CID: 56957741

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Topological Polar Surface Area 188.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 552.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (2S,3R,4S,5S,6R)-2-[4-(hydroxymethyl)-2-methoxyphenoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -3.2
Molecular Formula C19H28O12
Prediction Swissadme 0.0
Inchi Key IUQPTJVLECPVKJ-WWGBUADBSA-N
Fcsp3 0.6842105263157895
Logs -1.235
Rotatable Bond Count 7.0
Logd -1.347
Compound Name (2S,3R,4S,5S,6R)-2-[4-(hydroxymethyl)-2-methoxyphenoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 448.158
Formal Charge 0.0
Monoisotopic Mass 448.158
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 448.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -0.2665360064516137
Inchi InChI=1S/C19H28O12/c1-27-11-4-8(5-20)2-3-10(11)30-19-17(26)15(24)14(23)12(31-19)7-29-18-16(25)13(22)9(21)6-28-18/h2-4,9,12-26H,5-7H2,1H3/t9-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1
Smiles COC1=C(C=CC(=C1)CO)O[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
Nring 3.0
Defined Bond Stereocenter Count 0.0

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