(2R,3R,4S,5S,6R)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 57395395
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| Compound Synonyms | CHEMBL1939390 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 368.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Molecular Formula | C15H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZSGMNVXQXYFPI-TVKJYDDYSA-N |
| Fcsp3 | 0.6 |
| Logs | -0.82 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.478 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 346.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0769583999999999 |
| Inchi | InChI=1S/C15H22O9/c1-21-8-3-7(4-9(22-2)11(8)17)6-23-15-14(20)13(19)12(18)10(5-16)24-15/h3-4,10,12-20H,5-6H2,1-2H3/t10-,12-,13+,14-,15-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all