[(3aS,4R,5R,6S,6aR,9R,9aS,9bS)-9-hydroperoxy-5,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
PubChem CID: 10808025
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 657.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3aS,4R,5R,6S,6aR,9R,9aS,9bS)-9-hydroperoxy-5,6-dihydroxy-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 | -0.4 |
| Molecular Formula | C17H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XNRRIJKBCHCDJI-LWIVGKOBSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.16 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.436 |
| Compound Name | [(3aS,4R,5R,6S,6aR,9R,9aS,9bS)-9-hydroperoxy-5,6-dihydroxy-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 | 354.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5933010000000003 |
| Inchi | InChI=1S/C17H22O8/c1-7-10-12(24-15(7)20)11-9(5-6-16(11,3)25-22)17(4,21)14(19)13(10)23-8(2)18/h5-6,9-14,19,21-22H,1H2,2-4H3/t9-,10+,11+,12+,13-,14-,16-,17+/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]1O)(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