(2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-3-methylnaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 14482771
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-3-methylnaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C17H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRLGZVFLBTWJSX-ZQOQDGPXSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -4.128 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.185 |
| Compound Name | (2S,3R,4S,5S,6R)-2-(4,8-dihydroxy-3-methylnaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 352.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5446017999999997 |
| Inchi | InChI=1S/C17H20O8/c1-7-5-10(12-8(13(7)20)3-2-4-9(12)19)24-17-16(23)15(22)14(21)11(6-18)25-17/h2-5,11,14-23H,6H2,1H3/t11-,14-,15+,16-,17-/m1/s1 |
| Smiles | CC1=CC(=C2C(=C1O)C=CC=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dionaea Muscipula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Drosera Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients