4-[(2S,3R)-3-(hydroxymethyl)oxiran-2-yl]-2-methoxyphenol
PubChem CID: 162973236
Connections displayed (default: 10).
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| Topological Polar Surface Area | 62.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 197.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2S,3R)-3-(hydroxymethyl)oxiran-2-yl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C10H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DZDKPIKBVMNBEA-ZJUUUORDSA-N |
| Fcsp3 | 0.4 |
| Logs | -0.942 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.879 |
| Compound Name | 4-[(2S,3R)-3-(hydroxymethyl)oxiran-2-yl]-2-methoxyphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 196.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.414995257142857 |
| Inchi | InChI=1S/C10H12O4/c1-13-8-4-6(2-3-7(8)12)10-9(5-11)14-10/h2-4,9-12H,5H2,1H3/t9-,10+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]2[C@H](O2)CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients