(2S,3R,4S,5S,6R)-2-[4-(1-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11972362
Connections displayed (default: 10).
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 318.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-(1-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C14H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUGNSCDMIZVJCB-DELNEQSJSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.131 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.403 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[4-(1-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0130319714285716 |
| Inchi | InChI=1S/C14H20O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,7,10-19H,6H2,1H3/t7?,10-,11-,12+,13-,14-/m1/s1 |
| Smiles | CC(C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nandina Domestica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients