[(3aR,4S,6aR,9R,9aS,9bS)-9-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 137654746
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| Compound Synonyms | CHEMBL4094141 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aR,4S,6aR,9R,9aS,9bS)-9-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZABMJUFOWYWDJT-HFGPDCRMSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.451 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.315 |
| Compound Name | [(3aR,4S,6aR,9R,9aS,9bS)-9-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4467226000000006 |
| Inchi | InChI=1S/C20H26O5/c1-6-10(2)18(21)24-14-9-11(3)13-7-8-20(5,23)16(13)17-15(14)12(4)19(22)25-17/h6,13-17,23H,3-4,7-9H2,1-2,5H3/b10-6-/t13-,14-,15+,16-,17-,20+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1CC(=C)[C@@H]2CC[C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:cmaup_ingredients