Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
PubChem CID: 44234503
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| Compound Synonyms | isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate, propan-2-yl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate, SCHEMBL17963704, CHEBI:174242, DTXSID901341791 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 17.0 |
| Description | A polyphenol metabolite detected in biological fluids [PhenolExplorer] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propan-2-yl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Xlogp | 0.9 |
| Superclass | Benzenoids |
| Subclass | Phenols and derivatives |
| Molecular Formula | C12H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZYFWDUKUSGLMGL-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Rotatable Bond Count | 5.0 |
| Substituent Name | 1,2-diphenol, Fatty acid ester, Fatty acyl, Secondary alcohol, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aromatic homomonocyclic compound |
| Compound Name | Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 240.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 240.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7836574705882353 |
| Inchi | InChI=1S/C12H16O5/c1-7(2)17-12(16)11(15)6-8-3-4-9(13)10(14)5-8/h3-5,7,11,13-15H,6H2,1-2H3 |
| Smiles | CC(C)OC(=O)C(CC1=CC(=C(C=C1)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients