Hallactone A
(1S,2R,4S,5R,6R,9R,17R)-5-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione
Also Known As: Hallactone A|Hallolactone A|(1S,2R,4S,5R,6R,9R,17R)-5-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione|(4bS,8aS)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol|(1aS,2R,2aR,4aR,4bR,9bS,9cR)-2-Hydroxy-2a,9b-dimethyl-6-(propan-2-yl)-1a,2,2a,4a,4b,5,9b,9c-octahydro-3H,8H-furo[2',3',4':4,5]oxireno[7,8]naphtho[2,1-c]pyran-3,8-dione|2-Hydroxy-2a,9b-dimethyl-6-(propan-2-yl)-1a,2,2a,4a,4b,5,9b,9c-octahydro-3H,8H-furo[2',3',4':4,5]oxireno[7,8]naphtho[2,1-c]pyran-3,8-dione
| Molecular Formula | C19H22O6 |
|---|---|
| Molecular Weight | 346.14163 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 85.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 1 |
| Exact Mass | 346.14163 |
| Monoisotopic Mass | 346.14163 |
| Heavy Atoms | 25 |
| Complexity | 779.0 |
Chemical Identifiers
| CAS Number | 41787-72-8 |
|---|---|
| SMILES | CC(C)C1=C2C[C@@H]3[C@H]4[C@]([C@H]([C@H]5[C@@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C |
| InChIKey | WXJASYTWXBVSQZ-UOMNFSLCSA-N |
Product Overview
Hallactone A (CAS 41787-72-8), with molecular formula C19H22O6 and molecular weight 346.14163 g/mol. IUPAC: (1S,2R,4S,5R,6R,9R,17R)-5-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione.
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