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

PubChem CID: 56957742

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Topological Polar Surface Area 197.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 567.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (2S,3R,4S,5S,6R)-2-(4-hydroxy-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 -2.7
Molecular Formula C19H28O13
Prediction Swissadme 0.0
Inchi Key WLLBAEQKFHPUQY-JLYPSLDSSA-N
Fcsp3 0.6842105263157895
Logs -1.041
Rotatable Bond Count 7.0
Logd -1.158
Compound Name (2S,3R,4S,5S,6R)-2-(4-hydroxy-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 464.153
Formal Charge 0.0
Monoisotopic Mass 464.153
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 464.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -0.676254000000001
Inchi InChI=1S/C19H28O13/c1-27-9-3-7(20)4-10(28-2)17(9)32-19-16(26)14(24)13(23)11(31-19)6-30-18-15(25)12(22)8(21)5-29-18/h3-4,8,11-16,18-26H,5-6H2,1-2H3/t8-,11-,12+,13-,14+,15-,16-,18+,19+/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)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

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