Botrydial
[(1S,3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate
Also Known As: Botrydial|BOTRYDIAL [MI]|KST-1A6886|2,9-Dimethyl-3,4-benzo-phenanthren|(1S,3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyloctahydro-1H-inden-4-yl acetate|((1S,3aR,4S,6R,7S,7aR)-1,7-Diformyl-7a-hydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl) acetate|[(1S,3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate|((1S,3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl) acetate|(1S,3abeta)-Octahydro-4beta-acetoxy-7abeta-hydroxy-1,3,3,6beta-tetramethyl-1H-indene-1,7alpha-dicarbaldehyde|(1S,3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyl-octahydro-1H-inden-4-yl acetate|(1S,3AR,4S,6R,7S,7AS)-4-(ACETYLOXY)OCTAHYDRO-7A-HYDROXY-1,3,3,6-TETRAMETHYL-1H-INDENE-1,7-DICARBOXALDEHYDE|1H-INDENE-1,7-DICARBOXALDEHYDE, 4-(ACETYLOXY)OCTAHYDRO-7A-HYDROXY-1,3,3,6-TETRAMETHYL-, (1S,3AR,4S,6R,7S,7AS)-
| Molecular Formula | C17H26O5 |
|---|---|
| Molecular Weight | 310.178 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 80.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 310.178 |
| Monoisotopic Mass | 310.178 |
| Heavy Atoms | 22 |
| Complexity | 499.0 |
Chemical Identifiers
| CAS Number | 6335-80-4 |
|---|---|
| SMILES | C[C@@H]1C[C@@H]([C@@H]2[C@]([C@H]1C=O)([C@@](CC2(C)C)(C)C=O)O)OC(=O)C |
| InChIKey | SJFIYVCSGNWVPJ-GKKOWQTJSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Botrydial (CAS 6335-80-4), with molecular formula C17H26O5 and molecular weight 310.178 g/mol. IUPAC: [(1S,3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate.
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