(1R,2R)-2-[4-[(2R)-2,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
PubChem CID: 162861017
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2R)-2-[4-[(2R)-2,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C20H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRWONPKNTLADRL-JSNMRZPZSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.793 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.204 |
| Compound Name | (1R,2R)-2-[4-[(2R)-2,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.364646857142858 |
| Inchi | InChI=1S/C20H26O8/c1-26-17-9-13(4-5-15(17)24)20(25)19(11-22)28-16-6-3-12(7-14(23)10-21)8-18(16)27-2/h3-6,8-9,14,19-25H,7,10-11H2,1-2H3/t14-,19-,20-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@H](CO)O)O[C@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gmelina Arborea (Plant) Rel Props:Source_db:cmaup_ingredients