[(3R,3aR,8R,8aR,9aR)-3,5,8a-trimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-8-yl] acetate
PubChem CID: 13895676
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3R,3aR,8R,8aR,9aR)-3,5,8a-trimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-8-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C17H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RKYAGSHQFDBPOL-CLIOAGBOSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -3.444 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.802 |
| Compound Name | [(3R,3aR,8R,8aR,9aR)-3,5,8a-trimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-8-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0201249999999997 |
| Inchi | InChI=1S/C17H24O4/c1-9-5-6-15(20-11(3)18)17(4)8-14-12(7-13(9)17)10(2)16(19)21-14/h10,12,14-15H,5-8H2,1-4H3/t10-,12-,14-,15-,17-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2CC3=C(CC[C@H]([C@@]3(C[C@H]2OC1=O)C)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients