(1R,2S)-3-chloro-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol
PubChem CID: 71415915
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| Compound Synonyms | 832699-72-6, DTXSID00835319, (1R,2S)-3-chloro-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol, DTXCID70786061 |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,2S)-3-chloro-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C10H13ClO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YGHRQWKTVXMGDU-PSASIEDQSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.151 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.625 |
| Compound Name | (1R,2S)-3-chloro-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 232.05 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.05 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 232.66 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2263106 |
| Inchi | InChI=1S/C10H13ClO4/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10,12-14H,5H2,1H3/t8-,10-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]([C@@H](CCl)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Afra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Epipactis Palustris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pimenta Dioica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rumex Obtusifolius (Plant) Rel Props:Source_db:cmaup_ingredients