[(3aR,4R,6aR,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
PubChem CID: 13994648
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,4R,6aR,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IEGGJIUEFMTJED-VFHVBBQNSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.821 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.663 |
| Compound Name | [(3aR,4R,6aR,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9272234 |
| Inchi | InChI=1S/C20H24O5/c1-10-5-6-14-12(3)9-15(24-19(22)11(2)7-8-21)17-13(4)20(23)25-18(17)16(10)14/h5,7,14-18,21H,3-4,6,8-9H2,1-2H3/b11-7+/t14-,15+,16-,17+,18+/m0/s1 |
| Smiles | CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](CC2=C)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Balearica (Plant) Rel Props:Source_db:cmaup_ingredients