2-Furyl hydroxymethyl ketone
PubChem CID: 519466
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| Compound Synonyms | 17678-19-2, Furyl hydroxymethyl ketone, 2-Furyl hydroxymethyl ketone, 1-(furan-2-yl)-2-hydroxyethanone, Ethanone, 1-(2-furanyl)-2-hydroxy-, 1-(2-Furyl)-2-hydroxyethanone, 2-(Hydroxyacetyl)furan, UNII-9U7H4P11RD, MFCD02181128, 9U7H4P11RD, 1-(2-FURANYL)-2-HYDROXYETHANONE, 2-(2'-Hydroxyacetyl)furan, Ketone, 2-furyl hydroxymethyl, 2-(1-Oxo-2-hydroxyethyl)furan, 1-(furan-2-yl)-2-hydroxyethan-1-one, 2-hydroxyacetylfuran, SCHEMBL51450, DTXSID40938853, 1-(2-Furyl)-2-hydroxyethanone #, AC4738, STL220791, Ethanone,1-(2-furanyl)-2-hydroxy-, AKOS011306086, AS-79007, SY131034, CS-0320794, Q27273231 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Furans |
| Deep Smiles | OCC=O)cccco5 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 111.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(furan-2-yl)-2-hydroxyethanone |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H6O3 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | RSZZMVPSHLKFQY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-(hydroxyacetyl)furan, furyl hydroxy methyl ketone,+, furyl-hydroxymethylketone |
| Esol Class | Very soluble |
| Functional Groups | CO, cC(C)=O, coc |
| Compound Name | 2-Furyl hydroxymethyl ketone |
| 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 | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H6O3/c7-4-5(8)6-2-1-3-9-6/h1-3,7H,4H2 |
| Smiles | C1=COC(=C1)C(=O)CO |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933 - 2. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700886