8-Acetoxy-4,10-dihydroxy-2,11(13)-guaiadiene-12,6-olide
PubChem CID: 70697726
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| Compound Synonyms | CHEBI:65363, 8-acetoxy-4,10-dihydroxy-2,11(13)-guaiadiene-12,6-olide, (3aR,4S,6R,6aR,9R,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,6,6a,9,9a,9b-decahydroazuleno[4,5-b]furan-4-yl acetate, (3aR,4S,6R,6aR,9R,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,6,6a,9,9a,9b-decahydroazuleno(4,5-b)furan-4-yl acetate, 8-ADGO cpd, Q27133805 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aR,4S,6R,6aR,9R,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Is Pains | False |
| Molecular Formula | C17H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RWFXDGCFFQYKOB-CYYZGTNASA-N |
| Fcsp3 | 0.6470588235294118 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 8-Acetoxy-4,10-dihydroxy-2,11(13)-guaiadiene-12,6-olide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.142 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 322.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0468134 |
| Inchi | InChI=1S/C17H22O6/c1-8-12-11(22-9(2)18)7-17(4,21)10-5-6-16(3,20)13(10)14(12)23-15(8)19/h5-6,10-14,20-21H,1,7H2,2-4H3/t10-,11+,12-,13+,14+,16-,17-/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@]([C@@H]2C=C[C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O)(C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Boreale (Plant) Rel Props:Source_db:cmaup_ingredients