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[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-methoxy-5-prop-2-enylphenoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

PubChem CID: 24879405

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Compound Synonyms CHEMBL463849
Topological Polar Surface Area 174.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 794.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-methoxy-5-prop-2-enylphenoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Prediction Hob 0.0
Xlogp 2.1
Molecular Formula C27H32O12
Prediction Swissadme 0.0
Inchi Key OMQYRPLKROLHII-CPFMWJBESA-N
Fcsp3 0.3703703703703703
Logs -4.418
Rotatable Bond Count 12.0
Logd 1.861
Compound Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-methoxy-5-prop-2-enylphenoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 548.189
Formal Charge 0.0
Monoisotopic Mass 548.189
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 548.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 1.0
Esol -4.024846507692309
Inchi InChI=1S/C27H32O12/c1-5-6-14-9-18(36-4)23(30)19(12-14)38-27-26(33)25(32)24(31)20(39-27)13-37-21(28)8-7-15-10-16(34-2)22(29)17(11-15)35-3/h5,7-12,20,24-27,29-33H,1,6,13H2,2-4H3/b8-7+/t20-,24-,25+,26-,27-/m1/s1
Smiles COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3O)OC)CC=C)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 1.0