(1S,2R)-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol
PubChem CID: 11447864
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| Compound Synonyms | CHEMBL4164085 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 223.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,2R)-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Is Pains | False |
| Molecular Formula | C12H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZSTCCLUBWBHJMP-JMCQJSRRSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (1S,2R)-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 242.115 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 242.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 242.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7331566705882349 |
| Inchi | InChI=1S/C12H18O5/c1-7(13)12(14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-7,12-14H,1-4H3/t7-,12-/m1/s1 |
| Smiles | C[C@H]([C@H](C1=CC(=C(C=C1OC)OC)OC)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients