[(3aS,4R,5R,6S,6aR,9R,9aS,9bS)-5-acetyloxy-9-hydroperoxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
PubChem CID: 10574335
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | C21H28O9 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3aS,4R,5R,6S,6aR,9R,9aS,9bS)-5-acetyloxy-9-hydroperoxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C21H28O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MFFDNJQADQPGPW-OICLODOSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.611 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.012 |
| Compound Name | [(3aS,4R,5R,6S,6aR,9R,9aS,9bS)-5-acetyloxy-9-hydroperoxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 424.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8504652000000013 |
| Inchi | InChI=1S/C21H28O9/c1-9(2)18(23)29-16-13-10(3)19(24)28-15(13)14-12(7-8-20(14,5)30-26)21(6,25)17(16)27-11(4)22/h7-9,12-17,25-26H,3H2,1-2,4-6H3/t12-,13+,14+,15+,16-,17-,20-,21+/m1/s1 |
| Smiles | CC(C)C(=O)O[C@@H]1[C@@H]2[C@@H]([C@@H]3[C@@H](C=C[C@@]3(C)OO)[C@]([C@@H]1OC(=O)C)(C)O)OC(=O)C2=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Grandis (Plant) Rel Props:Source_db:cmaup_ingredients