Canellin A
(1R,2R,3S,6R,7S)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]octane-2,8-diol
Also Known As: CANELLIN A|(1R,2R,3S,6R,7S)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo(3.2.1)octane-2,8-diol|(1R,2R,3S,6R,7S)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]octane-2,8-diol|(1R,2R,3S,6R,7S)-7-(2H-1,3-Benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-(prop-2-en-1-yl)bicyclo[3.2.1]octane-2,8-diol|(3S,4R,5R,6S,7R)-6-(1,3-benzodioxol-5-yl)-3,5-dimethoxy-7-methyl-1-prop-2-enylbicyclo[3.2.1]octane-4,8-diol|Bicyclo[3.2.1]octane-2,8-diol, 7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-(2-propenyl)-, (2-endo,3-exo,6-endo,7-exo,8-anti)-(-)-
| Molecular Formula | C21H28O6 |
|---|---|
| Molecular Weight | 376.1886 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 77.4 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 376.1886 |
| Monoisotopic Mass | 376.1886 |
| Heavy Atoms | 27 |
| Complexity | 569.0 |
Chemical Identifiers
| CAS Number | 54835-74-4 |
|---|---|
| SMILES | C[C@@H]1[C@H]([C@@]2([C@@H]([C@H](CC1(C2O)CC=C)OC)O)OC)C3=CC4=C(C=C3)OCO4 |
| InChIKey | ARPWINJFGMKMTO-NNGSIYRHSA-N |
Product Overview
Canellin A (CAS 54835-74-4), with molecular formula C21H28O6 and molecular weight 376.1886 g/mol. IUPAC: (1R,2R,3S,6R,7S)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]octane-2,8-diol.
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