Botrydiol
[(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate
Also Known As: Botrydiol|J1.889.548J|Acetic acid 7a-hydroxy-1,7-bis-hydroxymethyl-1,3,3,6-tetramethyl-octahydro-inden-4-yl ester|(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyloctahydro-1H-inden-4-yl rel-acetate|1H-indene-1,7-dimethanol, 4-(acetyloxy)octahydro-7a-hydroxy-1,3,3,6-tetramethyl-, (1R,3aR,4S,6R,7R,7aR)-|(1R,3abeta)-Octahydro-4beta-acetoxy-7abeta-hydroxy-1,3,3,6beta-tetramethyl-1H-indene-1beta,7alpha-dimethanol|(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-octahydro-1H-inden-4-yl acetate|(1R,3aR,4S,6R,7R,7aR)-7a-Hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyloctahydro-1H-inden-4-yl acetate|[(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate
| Molecular Formula | C17H30O5 |
|---|---|
| Molecular Weight | 314.20932 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 87.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 314.20932 |
| Monoisotopic Mass | 314.20932 |
| Heavy Atoms | 22 |
| Complexity | 448.0 |
Chemical Identifiers
| CAS Number | 78433-22-4 |
|---|---|
| SMILES | C[C@@H]1C[C@@H]([C@@H]2[C@]([C@H]1CO)([C@@](CC2(C)C)(C)CO)O)OC(=O)C |
| InChIKey | ZTCADFMXQOOSBU-GKKOWQTJSA-N |
Product Overview
Botrydiol (CAS 78433-22-4), with molecular formula C17H30O5 and molecular weight 314.20932 g/mol. IUPAC: [(1R,3aR,4S,6R,7R,7aR)-7a-hydroxy-1,7-bis(hydroxymethyl)-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroinden-4-yl] acetate.