6-Hydroxymethyl-4-methoxy-2H-pyran-2-one
PubChem CID: 10034839
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| Compound Synonyms | Opuntiol, 6-Hydroxymethyl-4-methoxy-2H-pyran-2-one, 2860-28-8, 6-(HYDROXYMETHYL)-4-METHOXYPYRAN-2-ONE, 6-(hydroxymethyl)-4-methoxy-2h-pyran-2-one, SCHEMBL5363155, AKOS040740312, AK-693/21164015 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | 2-pyrone derivatives |
| Deep Smiles | COcccCO))oc=O)c6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | OC1CCCCO1 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 227.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(hydroxymethyl)-4-methoxypyran-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H8O4 |
| Scaffold Graph Node Bond Level | O=c1cccco1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQJXQKKJSKMSHO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -1.033 |
| Rotatable Bond Count | 2.0 |
| Logd | -1.847 |
| Synonyms | opuntiol |
| Esol Class | Very soluble |
| Functional Groups | CO, c=O, cOC, coc |
| Compound Name | 6-Hydroxymethyl-4-methoxy-2H-pyran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 156.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 156.14 |
| 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 | 0.8229142363636368 |
| Inchi | InChI=1S/C7H8O4/c1-10-5-2-6(4-8)11-7(9)3-5/h2-3,8H,4H2,1H3 |
| Smiles | COC1=CC(=O)OC(=C1)CO |
| 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 Opuntia Dillenii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Opuntia Elatior (Plant) Rel Props:Reference:ISBN:9788185042053