3,6-Dimethyl-4H-furo[3,2-c]pyran-4-one
PubChem CID: 596372
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| Compound Synonyms | 3,6-Dimethyl-4H-furo[3,2-c]pyran-4-one, RKRKJKYUXVQANK-UHFFFAOYSA-N, 3,6-Dimethyl(4H)furo[3,2-c]pyran-4-one |
|---|---|
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 244.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,6-dimethylfuro[3,2-c]pyran-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C9H8O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKRKJKYUXVQANK-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.345 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.331 |
| Compound Name | 3,6-Dimethyl-4H-furo[3,2-c]pyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 164.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 164.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7844919999999997 |
| Inchi | InChI=1S/C9H8O3/c1-5-4-11-7-3-6(2)12-9(10)8(5)7/h3-4H,1-2H3 |
| Smiles | CC1=CC2=C(C(=CO2)C)C(=O)O1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients