6-[2-(3,4-Dihydroxyphenyl)ethenyl]-4-hydroxy-2-pyranone
PubChem CID: 54722180
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| Compound Synonyms | 6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-pyranone, SGJNQVTUYXCBKH-UHFFFAOYSA-N, BCP34507, D91059, Q27224952, 6-[2-(3,4-Dihydroxyphenyl)vinyl]-4-hydroxy-2H-pyran-2-one, 6-[2-(3,4-DIHYDROXYPHENYL)ETHENYL]-4-HYDROXYPYRAN-2-ONE |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one |
| Prediction Hob | 1.0 |
| Class | Phenols |
| Xlogp | 1.7 |
| Superclass | Benzenoids |
| Subclass | Benzenediols |
| Molecular Formula | C13H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGJNQVTUYXCBKH-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -1.99 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.971 |
| Compound Name | 6-[2-(3,4-Dihydroxyphenyl)ethenyl]-4-hydroxy-2-pyranone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 246.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Esol | -1.160884933333333 |
| Inchi | InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H |
| Smiles | C1=CC(=C(C=C1C=CC2=CC(=CC(=O)O2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Catechols |
- 1. Outgoing r'ship
FOUND_INto/from Derris Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euchresta Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Maclura Pomifera (Plant) Rel Props:Source_db:cmaup_ingredients