(3R,3aR,9S,9aS,9bS)-3,9,9a-trimethyl-3,3a,4,5,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2-one
PubChem CID: 10331606
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,3aR,9S,9aS,9bS)-3,9,9a-trimethyl-3,3a,4,5,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDQLBZJQPLHGHY-UBIZHFCBSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.723 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.332 |
| Compound Name | (3R,3aR,9S,9aS,9bS)-3,9,9a-trimethyl-3,3a,4,5,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4916017999999998 |
| Inchi | InChI=1S/C15H22O2/c1-9-5-4-6-11-7-8-12-10(2)14(16)17-13(12)15(9,11)3/h6,9-10,12-13H,4-5,7-8H2,1-3H3/t9-,10+,12+,13-,15-/m0/s1 |
| Smiles | C[C@H]1CCC=C2[C@]1([C@@H]3[C@H](CC2)[C@H](C(=O)O3)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Frullania Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients