(2S,3R,4S,5S,6R)-2-[3,5-dihydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 44559670
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| Compound Synonyms | CHEMBL460649 |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[3,5-dihydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSLYPPVQIKMPCH-SVDJYMNTSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.163 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.233 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[3,5-dihydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7642062965517242 |
| Inchi | InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-8-12(23)7-14(24)13(15)6-3-10-1-4-11(22)5-2-10/h1-8,16-27H,9H2/b6-3+/t16-,17-,18+,19-,20-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients