[(3aS,5R,5aS,8aR,9S,9aS)-5-methyl-1-methylidene-2,8-dioxo-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate
PubChem CID: 162881351
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aS,5R,5aS,8aR,9S,9aS)-5-methyl-1-methylidene-2,8-dioxo-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C16H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YQURDSNGRPRTJQ-MPMBALMWSA-N |
| Fcsp3 | 0.6875 |
| Logs | -3.208 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.677 |
| Compound Name | [(3aS,5R,5aS,8aR,9S,9aS)-5-methyl-1-methylidene-2,8-dioxo-4,5,5a,6,7,8a,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 292.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5221522 |
| Inchi | InChI=1S/C16H20O5/c1-7-6-12-13(8(2)16(19)21-12)15(20-9(3)17)14-10(7)4-5-11(14)18/h7,10,12-15H,2,4-6H2,1,3H3/t7-,10+,12+,13+,14+,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@@H]([C@@H]([C@H]3[C@H]1CCC3=O)OC(=O)C)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elephantopus Carolinianus (Plant) Rel Props:Source_db:cmaup_ingredients