1-(5,7-Dimethoxy-2-oxochromen-8-yl)-3-methylbutane-1,2-dione
PubChem CID: 101914296
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| Compound Synonyms | CHEMBL3426668 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(5,7-dimethoxy-2-oxochromen-8-yl)-3-methylbutane-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C16H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CRYMFGQAFXDXLP-UHFFFAOYSA-N |
| Fcsp3 | 0.3125 |
| Logs | -4.252 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.077 |
| Compound Name | 1-(5,7-Dimethoxy-2-oxochromen-8-yl)-3-methylbutane-1,2-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 304.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0669112363636364 |
| Inchi | InChI=1S/C16H16O6/c1-8(2)14(18)15(19)13-11(21-4)7-10(20-3)9-5-6-12(17)22-16(9)13/h5-8H,1-4H3 |
| Smiles | CC(C)C(=O)C(=O)C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Alata (Plant) Rel Props:Source_db:cmaup_ingredients