(2R,3R,4S,5S,6R)-2-[(3R)-3-hydroxydeca-4,6,8-triynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 10892676
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(3R)-3-hydroxydeca-4,6,8-triynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C16H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYJPHLDIYOZDLR-RCZWDNKTSA-N |
| Fcsp3 | 0.625 |
| Logs | -1.342 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.187 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(3R)-3-hydroxydeca-4,6,8-triynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 324.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6199397999999998 |
| Inchi | InChI=1S/C16H20O7/c1-2-3-4-5-6-7-11(18)8-9-22-16-15(21)14(20)13(19)12(10-17)23-16/h11-21H,8-10H2,1H3/t11-,12+,13+,14-,15+,16+/m0/s1 |
| Smiles | CC#CC#CC#C[C@@H](CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bidens Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients