[(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] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate
PubChem CID: 162934624
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| 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] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AYDKNGYJUWTSHZ-PYTCMNEWSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.686 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.309 |
| 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] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.613718000000001 |
| Inchi | InChI=1S/C20H22O6/c1-9-4-5-13-10(2)6-14(25-20(23)12-7-15(21)24-8-12)17-11(3)19(22)26-18(17)16(9)13/h4,7,13-18,21H,2-3,5-6,8H2,1H3/t13-,14+,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)C4=C[C@@H](OC4)O)C(=C)C(=O)O3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Balearica (Plant) Rel Props:Source_db:cmaup_ingredients