Common name
[(2S,4R)-2-ethyl-1,3-dioxolan-4-yl]methanol
IUPAC name
[(2S,4R)-2-ethyl-1,3-dioxolan-4-yl]methanol
SMILES
C(O)[C@H]1O[C@@H](CC)OC1
Common name
[(2S,4R)-2-ethyl-1,3-dioxolan-4-yl]methanol
IUPAC name
[(2S,4R)-2-ethyl-1,3-dioxolan-4-yl]methanol
SMILES
C(O)[C@H]1O[C@@H](CC)OC1
INCHI
InChI=1S/C6H12O3/c1-2-6-8-4-5(3-7)9-6/h5-7H,2-4H2,1H3/t5-,6+/m1/s1
FORMULA
C6H12O3
Common name
[(2S,4R)-2-ethyl-1,3-dioxolan-4-yl]methanol
IUPAC name
[(2S,4R)-2-ethyl-1,3-dioxolan-4-yl]methanol
Molecular weight
132.158
clogP
0.731
clogS
-0.317
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
38.69
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD02003 | diofenolan |
|
Insecticide | Insecticide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2boj_ligand.mol2 | 2boj | 0.634146 | -6.76 | [C@@H]1([C@H]([C@@H]([C@@H](CO1)O)O)O)OC | 12 |
| 4lbu_ligand_2_10.mol2 | 4lbu | 0.631579 | -6.22 | O(C)[C@@H]1O[C@@H]([C@H](C1)O)C | 9 |
| 4lbu_ligand_1_4.mol2 | 4lbu | 0.628571 | -5.85 | O(C)[C@@H]1OC[C@H](C1)O | 8 |
| 4lbu_ligand_3_11.mol2 | 4lbu | 0.625 | -6.34 | O(C)[C@@H]1O[C@@H]([C@H](C1)O)CC | 10 |
| 4wmy_ligand.mol2 | 4wmy | 0.613636 | -5.88 | CCCO[C@@H]1O[C@H]([C@@H]([C@H]1O)O)[C@H](O)CO | 16 |
| 2x7x_ligand.mol2 | 2x7x | 0.605263 | -7.79 | C([C@@]1([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O | 13 |
| 3ga5_ligand.mol2 | 3ga5 | 0.6 | -8.26 | OC[C@@H](O)CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O1)CO | 18 |
| 1uwf_ligand.mol2 | 1uwf | 0.6 | -7.34 | C(C)CCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO | 17 |
111 ,
12
