1-[(1S,3Z,3aS,7aS)-3-[2-(furan-3-yl)ethylidene]-3a,7,7-trimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl]propan-1-one
PubChem CID: 162647357
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| Compound Synonyms | CHEMBL4743565 |
|---|---|
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 1-[(1S,3Z,3aS,7aS)-3-[2-(furan-3-yl)ethylidene]-3a,7,7-trimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl]propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZMBSKWIAZCKYAZ-OCSVZBFXSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.663 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.521 |
| Compound Name | 1-[(1S,3Z,3aS,7aS)-3-[2-(furan-3-yl)ethylidene]-3a,7,7-trimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl]propan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.836203765217391 |
| Inchi | InChI=1S/C20H28O3/c1-5-15(21)17-18-19(2,3)10-6-11-20(18,4)16(23-17)8-7-14-9-12-22-13-14/h8-9,12-13,17-18H,5-7,10-11H2,1-4H3/b16-8-/t17-,18+,20-/m1/s1 |
| Smiles | CCC(=O)[C@@H]1[C@@H]2[C@](CCCC2(C)C)(/C(=C/CC3=COC=C3)/O1)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients