(4S,5S)-6-methyltetrahydropyran-2,3,4,5-tetrol
PubChem CID: 71315513
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| Compound Synonyms | 2-Deoxy-1,3-myo-inosadiame, SCHEMBL13092958, AKOS030212707, MD04657, (4S,5S)-6-methyltetrahydropyran-2,3,4,5-tetrol |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 139.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,5S)-6-methyloxane-2,3,4,5-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | -2.1 |
| Molecular Formula | C6H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SHZGCJCMOBCMKK-DLABPRKASA-N |
| Fcsp3 | 1.0 |
| Logs | 0.131 |
| Rotatable Bond Count | 0.0 |
| Logd | -1.78 |
| Compound Name | (4S,5S)-6-methyltetrahydropyran-2,3,4,5-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 164.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 164.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.45892659999999985 |
| Inchi | InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2?,3-,4+,5?,6?/m1/s1 |
| Smiles | CC1[C@H]([C@@H](C(C(O1)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Macrostemon (Plant) Rel Props:Source_db:cmaup_ingredients