[(3aS,5R,5aS,6S,8R,8aS,9aR)-8-acetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
PubChem CID: 131876437
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aS,5R,5aS,6S,8R,8aS,9aR)-8-acetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C19H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MKEUEUUTTBUCBV-YEISEWTASA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -2.961 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.79 |
| Compound Name | [(3aS,5R,5aS,6S,8R,8aS,9aR)-8-acetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5377482000000002 |
| Inchi | InChI=1S/C19H26O6/c1-9-6-14-13(10(2)18(22)25-14)8-19(5)16(24-12(4)21)7-15(17(9)19)23-11(3)20/h9,13-17H,2,6-8H2,1,3-5H3/t9-,13-,14+,15+,16-,17-,19-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1[C@H](C[C@H]3OC(=O)C)OC(=O)C)C)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cleyera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Papaver Nudicaule (Plant) Rel Props:Source_db:cmaup_ingredients