[(3aR,5S,8R,9E,11aS)-8-acetyloxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] acetate
PubChem CID: 162673638
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4793344 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,5S,8R,9E,11aS)-8-acetyloxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C19H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IFKMQWYIPOPWJS-XQMWBSHMSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.919 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.073 |
| Compound Name | [(3aR,5S,8R,9E,11aS)-8-acetyloxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9645490000000008 |
| Inchi | InChI=1S/C19H24O6/c1-10-6-15(23-13(4)20)8-11(2)17(24-14(5)21)9-16-12(3)19(22)25-18(16)7-10/h6,15-18H,2-3,7-9H2,1,4-5H3/b10-6+/t15-,16+,17-,18-/m0/s1 |
| Smiles | C/C/1=C\[C@@H](CC(=C)[C@H](C[C@H]2[C@H](C1)OC(=O)C2=C)OC(=O)C)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