(4R,6R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
PubChem CID: 11748342
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4R,6R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Molecular Formula | C12H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGRDPWLWGQMMGX-YQBGRFCFSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -0.543 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.11 |
| Compound Name | (4R,6R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 292.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.20046079999999983 |
| Inchi | InChI=1S/C12H20O8/c1-5-2-6(3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h5-7,9-13,15-17H,2-4H2,1H3/t5-,6-,7-,9-,10+,11-,12-/m1/s1 |
| Smiles | C[C@@H]1C[C@H](CC(=O)O1)O[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 Osmunda Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sorbus Aucuparia (Plant) Rel Props:Source_db:cmaup_ingredients