Neocnidilide
(3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
Also Known As: Neocnidilide|Sedanolide|trans-Sedanolide|Neocindilide|Neocnidolide|(3S,3aR)-(-)-Sedanolide|(3S,3aR)-neocnidilide|(3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one|HY-N2563|TN1979|FS-6848|SEDANOLIDE, (3S,3AR)-(-)-|(3S,3aR)-3-Butyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one|trans-3-Butyl-4,5,6,7-tetrahydrophthalid|(3S,3aR)-3-butyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one|1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-|3-butyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one|1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, cis-(-)-|(3S)-3abeta,4,5,6-Tetrahydro-3beta-butylisobenzofuran-1(3H)-one|(3S)-3beta-Butyl-1,3,3abeta,4,5,6-hexahydroisobenzofuran-1-one|(3S,3aR)-3-Butyl-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one|(3S,3aR)-3beta-Butyl-3abeta,4,5,6-tetrahydroisobenzofuran-1(3H)-one|1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, (3S,3aR)-|1(3H)-ISOBENZOFURANONE, 3-BUTYL-3A,4,5,6-TETRAHYDRO-, (3S-CIS)-
| Molecular Formula | C12H18O2 |
|---|---|
| Molecular Weight | 194.13068 g/mol |
| LogP | 2.8285 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 194.13068 |
| Monoisotopic Mass | 194.13068 |
| Heavy Atoms | 14 |
| Complexity | 255.04735 |
Chemical Identifiers
| CAS Number | 4567-33-3 |
|---|---|
| SMILES | CCCC[C@H]1[C@@H]2CCCC=C2C(=O)O1 |
Product Overview
Neocnidilide (CAS 4567-33-3), with molecular formula C12H18O2 and molecular weight 194.13068 g/mol. IUPAC: (3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one.