(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[4-(hydroxymethyl)-3,5-dimethoxyphenoxy]oxane-2,3,4-triol
PubChem CID: 162867482
Connections displayed (default: 10).
Loading graph...
| 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;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[4-(hydroxymethyl)-3,5-dimethoxyphenoxy]oxane-2,3,4-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C15H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNSACEOBUSYVIQ-KJWHEZOQSA-N |
| Fcsp3 | 0.6 |
| Logs | -0.718 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.726 |
| Compound Name | (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[4-(hydroxymethyl)-3,5-dimethoxyphenoxy]oxane-2,3,4-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 | -0.6863584 |
| Inchi | InChI=1S/C15H22O9/c1-21-9-3-7(4-10(22-2)8(9)5-16)23-14-11(6-17)24-15(20)13(19)12(14)18/h3-4,11-20H,5-6H2,1-2H3/t11-,12-,13-,14-,15-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1CO)OC)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Wushanense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hymenocallis Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scopolia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients