[(3aS,5aS,6R,8R,8aR,9aR)-8-hydroxy-8-methyl-1,5-dimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-6-yl] acetate
PubChem CID: 162652885
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| Compound Synonyms | CHEMBL4752778 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aS,5aS,6R,8R,8aR,9aR)-8-hydroxy-8-methyl-1,5-dimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C17H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PAVLVHLOYHESQN-LQCKPJBFSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.666 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.793 |
| Compound Name | [(3aS,5aS,6R,8R,8aR,9aR)-8-hydroxy-8-methyl-1,5-dimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-6-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5083196 |
| Inchi | InChI=1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h11-15,20H,1-2,5-7H2,3-4H3/t11-,12-,13+,14-,15-,17-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]([C@H]2[C@H]1C(=C)C[C@H]3[C@H](C2)C(=C)C(=O)O3)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients