[(3aR,5R,8R,9E,11aS)-5-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate
PubChem CID: 162646766
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| Compound Synonyms | CHEMBL4741149 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,5R,8R,9E,11aS)-5-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C17H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FHHQOBBFSYZUAO-UDWIRWHESA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -2.856 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.362 |
| Compound Name | [(3aR,5R,8R,9E,11aS)-5-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-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 | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4768196000000002 |
| Inchi | InChI=1S/C17H22O5/c1-9-5-13(21-12(4)18)7-10(2)15(19)8-14-11(3)17(20)22-16(14)6-9/h5,13-16,19H,2-3,6-8H2,1,4H3/b9-5+/t13-,14+,15+,16-/m0/s1 |
| Smiles | C/C/1=C\[C@@H](CC(=C)[C@@H](C[C@H]2[C@H](C1)OC(=O)C2=C)O)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients