Chiloscypha-2,7,9-trione
PubChem CID: 10776818
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| Compound Synonyms | chiloscypha-2,7,9-trione, CHEMBL507230 |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,3aS,4S)-3a,4-dimethyl-3-(2-methylprop-2-enoyl)-2,3,4,5-tetrahydroindene-1,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AANAFIMHXPMIFQ-TURKWSHLSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.069 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.537 |
| Compound Name | Chiloscypha-2,7,9-trione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1989971999999995 |
| Inchi | InChI=1S/C15H18O3/c1-8(2)14(18)12-7-13(17)11-6-10(16)5-9(3)15(11,12)4/h6,9,12H,1,5,7H2,2-4H3/t9-,12+,15+/m0/s1 |
| Smiles | C[C@H]1CC(=O)C=C2[C@@]1([C@H](CC2=O)C(=O)C(=C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chiloscyphus Rivularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all