5-Methyl-3,4,7,8-tetrahydrocyclopenta[g]isochromene-1,6-dione
PubChem CID: 5319912
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| Compound Synonyms | InChI=1/C13H12O3/c1-7-9-4-5-16-13(15)10(9)6-8-2-3-11(14)12(7)8/h6H,2-5H2,1H |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 336.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methyl-3,4,7,8-tetrahydrocyclopenta[g]isochromene-1,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C13H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWCTVBRRMYZRSU-UHFFFAOYSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -4.911 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.186 |
| Compound Name | 5-Methyl-3,4,7,8-tetrahydrocyclopenta[g]isochromene-1,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 216.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6677631999999996 |
| Inchi | InChI=1S/C13H12O3/c1-7-9-4-5-16-13(15)10(9)6-8-2-3-11(14)12(7)8/h6H,2-5H2,1H3 |
| Smiles | CC1=C2C(=CC3=C1CCOC3=O)CCC2=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Monachosorum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients