4-Hydroxy-2H-pyran-3-carboxaldehyde
PubChem CID: 131751152
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| Compound Synonyms | 4-Hydroxy-2H-pyran-3-carboxaldehyde, 3-formyl-4-hydroxy-2h-pyran, CHEBI:178340, (3Z)-3-(hydroxymethylidene)pyran-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1C |
| Deep Smiles | O/C=C/COC=CC/6=O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | CC1COCCC1O |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 179.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z)-3-(hydroxymethylidene)pyran-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H6O3 |
| Scaffold Graph Node Bond Level | C=C1COC=CC1=O |
| Inchi Key | NNCHGLIOTHYDFR-HYXAFXHYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 3-formyl-4-hydroxy-2h-pyran |
| Esol Class | Very soluble |
| Functional Groups | O=C1C=COC/C1=C/O |
| Compound Name | 4-Hydroxy-2H-pyran-3-carboxaldehyde |
| Exact Mass | 126.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.032 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 126.11 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H6O3/c7-3-5-4-9-2-1-6(5)8/h1-3,7H,4H2/b5-3- |
| Smiles | C1/C(=C/O)/C(=O)C=CO1 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Bacopa Monnieri (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279