Charminarone
PubChem CID: 11346474
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| Compound Synonyms | Charminarone, 2-methyl-2-[(2R)-4-methyl-5-oxo-3-(3-oxobutyl)-2H-furan-2-yl]cyclopentane-1,3-dione, 2-methyl-2-((2R)-4-methyl-5-oxo-3-(3-oxobutyl)-2H-furan-2-yl)cyclopentane-1,3-dione, 603106-04-3 |
|---|---|
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-methyl-2-[(2R)-4-methyl-5-oxo-3-(3-oxobutyl)-2H-furan-2-yl]cyclopentane-1,3-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C15H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SVVVVWVABLFOES-CYBMUJFWSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.153 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.494 |
| Compound Name | Charminarone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2321847999999997 |
| Inchi | InChI=1S/C15H18O5/c1-8(16)4-5-10-9(2)14(19)20-13(10)15(3)11(17)6-7-12(15)18/h13H,4-7H2,1-3H3/t13-/m1/s1 |
| Smiles | CC1=C([C@@H](OC1=O)C2(C(=O)CCC2=O)C)CCC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Parthenium Hysterophorus (Plant) Rel Props:Source_db:cmaup_ingredients