Ethanone, 1-(5,7,8-trimethoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-
PubChem CID: 624052
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| Compound Synonyms | 482-07-5, Evodione, Ethanone, 1-(5,7,8-trimethoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-, NIRIGVIWLIYHJU-UHFFFAOYSA-N, DTXSID701176514, 6-acetyl-5,7,8-trimethoxy-2,2-dimethyl-2h-1-benzopyran, 1-(5,7,8-Trimethoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)ethanone, 1-(5,7,8-Trimethoxy-2,2-dimethyl-2H-chromen-6-yl)ethan-1-one, 1-(5,7,8-Trimethoxy-2,2-dimethyl-2H-chromen-6-yl)ethanone #, Ketone, methyl 5,7,8-trimethoxy-2,2-dimethyl-2H-1-benzopyran-6-yl |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(5,7,8-trimethoxy-2,2-dimethylchromen-6-yl)ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C16H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NIRIGVIWLIYHJU-UHFFFAOYSA-N |
| Fcsp3 | 0.4375 |
| Logs | -3.379 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.969 |
| Compound Name | Ethanone, 1-(5,7,8-trimethoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 292.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1370807714285713 |
| Inchi | InChI=1S/C16H20O5/c1-9(17)11-12(18-4)10-7-8-16(2,3)21-13(10)15(20-6)14(11)19-5/h7-8H,1-6H3 |
| Smiles | CC(=O)C1=C(C2=C(C(=C1OC)OC)OC(C=C2)(C)C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients