[(3aR,4S,6R,6aS,8R,9R,9aR,9bR)-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
PubChem CID: 162852702
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3aR,4S,6R,6aS,8R,9R,9aR,9bR)-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C17H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | COXQDQYOHKNGJS-VUOBGPGGSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -2.223 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.214 |
| Compound Name | [(3aR,4S,6R,6aS,8R,9R,9aR,9bR)-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3995126 |
| Inchi | InChI=1S/C17H24O6/c1-7-11(19)5-10-13(7)15-14(8(2)16(20)23-15)12(22-9(3)18)6-17(10,4)21/h7,10-15,19,21H,2,5-6H2,1,3-4H3/t7-,10-,11+,12-,13+,14+,15+,17+/m0/s1 |
| Smiles | C[C@H]1[C@@H](C[C@H]2[C@@H]1[C@@H]3[C@@H]([C@H](C[C@@]2(C)O)OC(=O)C)C(=C)C(=O)O3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Boreale (Plant) Rel Props:Source_db:cmaup_ingredients