Argutone
PubChem CID: 3082639
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| Compound Synonyms | Argutone, 2-(ethoxymethyl)-3,5-dihydroxypyran-4-one, 112242-42-9, 2-Ethoxymethylene-3,5-dihydroxypyrone, DTXSID80149966, 4H-Pyran-4-one, 2-(ethoxymethyl)-3,5-dihydroxy-, DTXCID8072457, CHEBI:229055 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | 4-pyrone derivatives |
| Deep Smiles | CCOCcoccc=O)c6O)))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | OC1CCOCC1 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(ethoxymethyl)-3,5-dihydroxypyran-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10O5 |
| Scaffold Graph Node Bond Level | O=c1ccocc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWAONCHXNZRCCW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.375 |
| Logs | -1.075 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.065 |
| Synonyms | argutone |
| Esol Class | Very soluble |
| Functional Groups | COC, c=O, cO, coc |
| Compound Name | Argutone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 186.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 186.16 |
| 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 |
| Esol | 0.36165093846153806 |
| Inchi | InChI=1S/C8H10O5/c1-2-12-4-6-8(11)7(10)5(9)3-13-6/h3,9,11H,2,4H2,1H3 |
| Smiles | CCOCC1=C(C(=O)C(=CO1)O)O |
| Nring | 1.0 |
| 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 Incarvillea Arguta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Incarvillea Diffusa (Plant) Rel Props:Reference:ISBN:9788185042138