[(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] acetate
PubChem CID: 10810739
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| 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] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C19H24O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UAFKJNLTEMNRST-MLQQIXETSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.316 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.709 |
| 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] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.087330400000001 |
| Inchi | InChI=1S/C19H24O9/c1-8-12-14(27-17(8)22)13-11(6-7-18(13,4)28-24)19(5,23)16(26-10(3)21)15(12)25-9(2)20/h6-7,11-16,23-24H,1H2,2-5H3/t11-,12+,13+,14+,15-,16-,18-,19+/m1/s1 |
| Smiles | CC(=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