(2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dihydroxyphenyl)ethyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 44339715
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| Compound Synonyms | CHEMBL109702 |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dihydroxyphenyl)ethyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C20H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALURDYSHZFKTJP-OUUBHVDSSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.202 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.488 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[5-[2-(3,5-dihydroxyphenyl)ethyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.698105496551724 |
| Inchi | InChI=1S/C20H24O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-7-10(3-4-14(15)24)1-2-11-5-12(22)8-13(23)6-11/h3-8,16-27H,1-2,9H2/t16-,17-,18+,19-,20-/m1/s1 |
| Smiles | C1=CC(=C(C=C1CCC2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all