[(3aR,4S,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 10450322
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| Compound Synonyms | CHEMBL4550012 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | CSBHDWDGNXOEPU-NUUMBAOTSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | [(3aR,4S,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[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 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aR,4S,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -3.4152226000000003 |
| Inchi | InChI=1S/C20H26O5/c1-6-10(2)18(21)24-14-9-20(5,23)13-8-7-11(3)15(13)17-16(14)12(4)19(22)25-17/h6-7,13-17,23H,4,8-9H2,1-3,5H3/b10-6-/t13-,14+,15+,16-,17-,20-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1C[C@@]([C@@H]2CC=C([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)C)(C)O |
| Xlogp | 2.6 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C20H26O5 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients