(1S,2R)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol
PubChem CID: 11290161
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| Compound Synonyms | (1S,2R)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol, LJU, CHEMBL407339, (1s,2r)-1,2-bis-(4-hydroxy-3-methoxyphenyl)-1,3-propanediol |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C17H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DFUOJBWSSSODTR-YVEFUNNKSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -2.122 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.572 |
| Compound Name | (1S,2R)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 320.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6793011565217397 |
| Inchi | InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anastatica Hierochuntica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all