[(3aR,4S,9R,9bS)-9-methyl-3,6-dimethylidene-2,7-dioxo-3a,4,5,8,9,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
PubChem CID: 9945304
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4S,9R,9bS)-9-methyl-3,6-dimethylidene-2,7-dioxo-3a,4,5,8,9,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C19H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YHDIZVVHFZZTPO-DCLMNAJPSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -3.705 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.648 |
| Compound Name | [(3aR,4S,9R,9bS)-9-methyl-3,6-dimethylidene-2,7-dioxo-3a,4,5,8,9,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8937568000000007 |
| Inchi | InChI=1S/C19H20O5/c1-8(2)18(21)23-13-7-10(4)14-12(20)6-9(3)15(14)17-16(13)11(5)19(22)24-17/h9,13,16-17H,1,4-7H2,2-3H3/t9-,13+,16-,17-/m1/s1 |
| Smiles | C[C@@H]1CC(=O)C2=C1[C@@H]3[C@@H]([C@H](CC2=C)OC(=O)C(=C)C)C(=C)C(=O)O3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Caprinus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Elephantopus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Staphylea Bumalda (Plant) Rel Props:Source_db:cmaup_ingredients