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(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

PubChem CID: 5319842

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Topological Polar Surface Area 224.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 821.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Prediction Hob 0.0
Xlogp 0.6
Molecular Formula C21H18O13
Prediction Swissadme 0.0
Inchi Key UTWXOPWIRPTNAK-DUXBYYHXSA-N
Fcsp3 0.238095238095238
Logs -3.735
Rotatable Bond Count 4.0
Logd 0.385
Compound Name (2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 478.075
Formal Charge 0.0
Monoisotopic Mass 478.075
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 478.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -2.908979694117647
Inchi InChI=1S/C21H18O13/c22-7-3-1-6(2-4-7)17-14(27)12(25)10-8(23)5-9(11(24)18(10)33-17)32-21-16(29)13(26)15(28)19(34-21)20(30)31/h1-5,13,15-16,19,21-24,26-29H,(H,30,31)/t13-,15+,16-,19+,21-/m1/s1
Smiles C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

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