(+)-(2S,3S,4R,5R)-2-hydroxymethyl-tetrahydro-pyran-3,4,5-triol
PubChem CID: 11829766
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| Compound Synonyms | 2,6-anhydro-d-glucitol, SCHEMBL3817308, MPCAJMNYNOGXPB-JGWLITMVSA-N, (+)-(2S,3S,4R,5R)-2-hydroxymethyl-tetrahydro-pyran-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 128.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -2.1 |
| Molecular Formula | C6H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPCAJMNYNOGXPB-JGWLITMVSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.055 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.875 |
| Compound Name | (+)-(2S,3S,4R,5R)-2-hydroxymethyl-tetrahydro-pyran-3,4,5-triol |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.8273265999999999 |
| Inchi | InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5-,6-/m1/s1 |
| Smiles | C1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients