AC1L4IBA
[(1S,3S,7R,8R,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-diethylbutanoate
Also Known As: L 643049-33H03|Butanoic acid, 2,2-diethyl-, 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (1S-(1alpha,3alpha,7beta,8beta(2S*,4S*),8abeta))-|(1S,3S,7R,8R,8aS)-8-{2-[(2R,4R)-4-Hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-diethylbutanoate|[(1S,3S,7R,8R,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-diethylbutanoate|8-[2-(4-Hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-diethylbutanoate
| Molecular Formula | C27H42O5 |
|---|---|
| Molecular Weight | 446.30322 g/mol |
| LogP | 5.4 |
| Topological Polar Surface Area | 72.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Exact Mass | 446.30322 |
| Monoisotopic Mass | 446.30322 |
| Heavy Atoms | 32 |
| Complexity | 726.0 |
Chemical Identifiers
| CAS Number | 79902-61-7 |
|---|---|
| SMILES | CCC(CC)(CC)C(=O)O[C@H]1C[C@@H](C=C2[C@@H]1[C@@H]([C@@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C |
| InChIKey | YNAMVFSBFMILIU-OUNYJKISSA-N |
Product Overview
AC1L4IBA (CAS 79902-61-7), with molecular formula C27H42O5 and molecular weight 446.30322 g/mol. IUPAC: [(1S,3S,7R,8R,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-diethylbutanoate.