(3Ar,4ar,5r,8ar,9ar)-8a-methyl-3-methylene-spiro[3a,4,4a,6,7,8,9,9a-octahydrobenzo[f]benzofuran-5,2'-oxirane]-2-one
PubChem CID: 474520
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Lactone der., CHEMBL2332659, (3ar,4ar,5r,8ar,9ar)-8a-methyl-3-methylene-spiro[3a,4,4a,6,7,8,9,9a-octahydrobenzo[f]benzofuran-5,2'-oxirane]-2-one |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aR,4aR,5R,8aR,9aR)-8a-methyl-3-methylidenespiro[3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-5,2'-oxirane]-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQZRHGHRYBWKFN-FWZIUSJTSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.843 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.313 |
| Compound Name | (3Ar,4ar,5r,8ar,9ar)-8a-methyl-3-methylene-spiro[3a,4,4a,6,7,8,9,9a-octahydrobenzo[f]benzofuran-5,2'-oxirane]-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.986096399999999 |
| Inchi | InChI=1S/C15H20O3/c1-9-10-6-12-14(2,7-11(10)18-13(9)16)4-3-5-15(12)8-17-15/h10-12H,1,3-8H2,2H3/t10-,11-,12-,14-,15+/m1/s1 |
| Smiles | C[C@]12CCC[C@@]3([C@@H]1C[C@H]4[C@@H](C2)OC(=O)C4=C)CO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients