(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenoxy)oxane-3,4,5-triol
PubChem CID: 145955766
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| Compound Synonyms | CHEMBL4168843, BDBM50280378 |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenoxy)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C12H16O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALFLBPNQQXFFGM-GPTQDWHKSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.746 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.526 |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenoxy)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.079 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 304.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7569847714285712 |
| Inchi | InChI=1S/C12H16O9/c13-3-7-8(17)9(18)10(19)12(20-7)21-11-5(15)1-4(14)2-6(11)16/h1-2,7-10,12-19H,3H2/t7-,8-,9+,10-,12+/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myrsine Africana (Plant) Rel Props:Source_db:cmaup_ingredients