(1S,2S)-1-(4-methoxyphenyl)propane-1,2-diol
PubChem CID: 12387012
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| Compound Synonyms | (1S,2S)-1-(4-methoxyphenyl)propane-1,2-diol, (+/-)-threo-Anethole glycol, Anethole glycol, CHEBI:168966, ZB0585, ZB0600 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Description | Constituent of Illicium verum (Chinese star anise). (±)-threo-Anethole glycol is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 141.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,2S)-1-(4-methoxyphenyl)propane-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C10H14O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MRDZSBVJWOXBRW-OIBJUYFYSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.037 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.246 |
| Synonyms | (±)-threo-Anethole glycol, (1RS,2RS)-Anethole glycol, 1-(4-Methoxyphenyl)-1,2-propanediol, 1,2-Propanediol, 1-(4-methoxyphenyl)-, Anethole glycol |
| Compound Name | (1S,2S)-1-(4-methoxyphenyl)propane-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 182.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 182.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6109962615384612 |
| Inchi | InChI=1S/C10H14O3/c1-7(11)10(12)8-3-5-9(13-2)6-4-8/h3-7,10-12H,1-2H3/t7-,10+/m0/s1 |
| Smiles | C[C@@H]([C@H](C1=CC=C(C=C1)OC)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Anchusa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Caryopteris Mongholica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Mappia Foetida (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Tortuosum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Satureja Atropatana (Plant) Rel Props:Source_db:cmaup_ingredients