(1R,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol
PubChem CID: 21574505
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 466.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C22H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFTGHHCPUVBWFW-WOJBJXKFSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.107 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.291 |
| Compound Name | (1R,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0483842129032275 |
| Inchi | InChI=1S/C22H30O9/c1-27-15-10-14(11-16(28-2)21(15)26)20(25)19(12-24)31-22-17(29-3)8-13(6-5-7-23)9-18(22)30-4/h8-11,19-20,23-26H,5-7,12H2,1-4H3/t19-,20-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H](CO)[C@@H](C2=CC(=C(C(=C2)OC)O)OC)O)OC)CCCO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bursera Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients