| Phytochemical Name : Neocnidilide |
| PCNDIDN0035 |
| Pubchem CID : 3083857 |
| Molecular formula: C12H18O2 |
| Canonical SMILES : CCCCC1C2CCCC=C2C(=O)O1 |
Synonymes : Neocnidilide|4567-33-3|(3S,3aR)-(-)-Sedanolide|CHEBI:80853|(3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one|9GXU758IFX|trans-Sedanolide|(3S,3aR)-3-Butyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one|1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, cis-(-)-|Neocnidolide|UNII-9GXU758IFX|1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-|1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, (3S,3aR)-|CHEMBL2252754|SCHEMBL16438100|DTXSID70196580|HY-N2563|BDBM50487031|AKOS040760588|SEDANOLIDE, (3S,3AR)-(-)-|CS-0022895|C17002|Q27151348|1(3H)-ISOBENZOFURANONE, 3-BUTYL-3A,4,5,6-TETRAHYDRO-, (3S-CIS)- |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.710 |
| Log Po/w (XLOGP3) : 3.270 |
| Log Po/w (WLOGP) : 2.830 |
| Log Po/w (MLOGP) : 2.650 |
| Log Po/w (SILICOS-IT) : 2.900 |
| Consensus Log Po/w : 2.870 |