| Phytochemical Name : Fraxinellone |
| PCNDIDF0049 |
| Pubchem CID : 124039 |
| Molecular formula: C14H16O3 |
| Canonical SMILES : CC1=C2C(=O)OC(C2(CCC1)C)C3=COC=C3 |
Synonymes : Fraxinellone|28808-62-0|(3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one|NSC638730|Phthalide, 3-(3-furyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-|(3R,3aS)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one|1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R,3aR)-|1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R-cis)-|(3R,3aR)-3-(Furan-3-yl)-3a,7-dimethyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one|2HP328XN7C|CHEMBL257170|SCHEMBL17503653|DTXSID30951450|Fraxinellone, >=98% (HPLC)|CHEBI:181043|HMS3886L16|HY-N0242|MFCD11101451|s9100|AKOS021768192|CCG-266803|NSC-638730|NCGC00385492-01|NCGC00385492-02|AC-35090|BS-16428|NCI60_012928|LS-109400|CS-0008274|F1187|A13918|A876614|Q-100363|(3R*,3aR*)-3-(3-furanyl)-3a,4,5,6- tetrahydro-3a,7-dimethyl-2-benzofuran-1(3H)-one|(3R,3aR)-3-(3-Furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-1(3H)-isobenzofuranone|(3R,3aR)-3-(uran-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzouran-1-one|(3S,3aR)-3-(3-furyl)-3a,7-dimethyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone|3-(Furan-3-yl)-3a,7-dimethyl-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.490 |
| Log Po/w (XLOGP3) : 2.470 |
| Log Po/w (WLOGP) : 3.060 |
| Log Po/w (MLOGP) : 2.080 |
| Log Po/w (SILICOS-IT) : 3.320 |
| Consensus Log Po/w : 2.680 |