2-[(1R,2S)-1-ethoxy-2-hydroxypropyl]-4-methoxyphenol
PubChem CID: 162998141
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| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 197.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R,2S)-1-ethoxy-2-hydroxypropyl]-4-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C12H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZKMDFCVTJQLGIW-UFBFGSQYSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.395 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.92 |
| Compound Name | 2-[(1R,2S)-1-ethoxy-2-hydroxypropyl]-4-methoxyphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 226.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 226.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0345864 |
| Inchi | InChI=1S/C12H18O4/c1-4-16-12(8(2)13)10-7-9(15-3)5-6-11(10)14/h5-8,12-14H,4H2,1-3H3/t8-,12-/m0/s1 |
| Smiles | CCO[C@H](C1=C(C=CC(=C1)OC)O)[C@H](C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pimpinella Thelungiana (Plant) Rel Props:Source_db:cmaup_ingredients