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3-[[(2R,3S,4S,5R,6R)-6-[(E)-cinnamyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-methyl-pentanedioic acid

PubChem CID: 71579641

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Compound Synonyms Longumoside B, CHEMBL2347639, 3-[[(2R,3S,4S,5R,6R)-6-[(E)-cinnamyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-methyl-pentanedioic acid
Topological Polar Surface Area 163.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 599.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 3-methyl-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoxy]oxan-2-yl]methoxy]pentanedioic acid
Prediction Hob 0.0
Xlogp -0.7
Molecular Formula C21H28O10
Prediction Swissadme 0.0
Inchi Key XCAAQXCIKODIDY-QUNBHGSGSA-N
Fcsp3 0.5238095238095238
Logs -1.334
Rotatable Bond Count 11.0
Logd -0.857
Compound Name 3-[[(2R,3S,4S,5R,6R)-6-[(E)-cinnamyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3-methyl-pentanedioic acid
Prediction Hob Swissadme 0.0
Exact Mass 440.168
Formal Charge 0.0
Monoisotopic Mass 440.168
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 440.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 1.0
Esol -1.5595848064516133
Inchi InChI=1S/C21H28O10/c1-21(10-15(22)23,11-16(24)25)30-12-14-17(26)18(27)19(28)20(31-14)29-9-5-8-13-6-3-2-4-7-13/h2-8,14,17-20,26-28H,9-12H2,1H3,(H,22,23)(H,24,25)/b8-5+/t14-,17-,18+,19-,20-/m1/s1
Smiles CC(CC(=O)O)(CC(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC/C=C/C2=CC=CC=C2)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 1.0

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