(2R,3R,4S,5S,6R)-2-[2-[(1R,2S,4S)-2-hydroxy-1,4-bis(hydroxymethyl)cyclohexyl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 90676292
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| Compound Synonyms | CHEMBL3262209 |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 409.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[2-[(1R,2S,4S)-2-hydroxy-1,4-bis(hydroxymethyl)cyclohexyl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C16H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HFRGFNKHWRASCS-LZXKGRQDSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.406 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.829 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[2-[(1R,2S,4S)-2-hydroxy-1,4-bis(hydroxymethyl)cyclohexyl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.4464234000000004 |
| Inchi | InChI=1S/C16H30O9/c17-6-9-1-2-16(8-19,11(20)5-9)3-4-24-15-14(23)13(22)12(21)10(7-18)25-15/h9-15,17-23H,1-8H2/t9-,10+,11-,12+,13-,14+,15+,16+/m0/s1 |
| Smiles | C1C[C@@]([C@H](C[C@H]1CO)O)(CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cananga Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all