(5E)-5-[(7aS)-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-inden-1-ylidene]-3-propan-2-ylfuran-2-one
PubChem CID: 155524767
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| Compound Synonyms | CHEMBL4455355, BDBM50514580 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5E)-5-[(7aS)-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-inden-1-ylidene]-3-propan-2-ylfuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C19H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LSATWMACXSIBAO-VDUFWMCCSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -5.049 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.963 |
| Compound Name | (5E)-5-[(7aS)-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-inden-1-ylidene]-3-propan-2-ylfuran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.3895675999999995 |
| Inchi | InChI=1S/C19H24O3/c1-11(2)12-9-14(22-17(12)21)16-13(20)10-15-18(3,4)7-6-8-19(15,16)5/h9-11H,6-8H2,1-5H3/b16-14-/t19-/m0/s1 |
| Smiles | CC(C)C1=C/C(=C/2\C(=O)C=C3[C@@]2(CCCC3(C)C)C)/OC1=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Source_db:cmaup_ingredients