(3aR,5aR,8aR,9aR)-1,5,8-trimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
PubChem CID: 102239740
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aR,5aR,8aR,9aR)-1,5,8-trimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C15H18O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKRIZEKDIQYHTL-IGQOVBAYSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.578 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.815 |
| Compound Name | (3aR,5aR,8aR,9aR)-1,5,8-trimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 230.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9185033999999996 |
| Inchi | InChI=1S/C15H18O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h11-14H,1-7H2/t11-,12-,13+,14+/m0/s1 |
| Smiles | C=C1CC[C@@H]2[C@H]1C[C@H]3[C@@H](CC2=C)OC(=O)C3=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scapania Nemorea (Plant) Rel Props:Source_db:cmaup_ingredients