Common name
(2S,4S)-2,4-dimethyl-1,3-dioxolane
IUPAC name
(2S,4S)-2,4-dimethyl-1,3-dioxolane
SMILES
C[C@@H]1O[C@@H](C)CO1
Common name
(2S,4S)-2,4-dimethyl-1,3-dioxolane
IUPAC name
(2S,4S)-2,4-dimethyl-1,3-dioxolane
SMILES
C[C@@H]1O[C@@H](C)CO1
INCHI
InChI=1S/C5H10O2/c1-4-3-6-5(2)7-4/h4-5H,3H2,1-2H3/t4-,5-/m0/s1
FORMULA
C5H10O2
Common name
(2S,4S)-2,4-dimethyl-1,3-dioxolane
IUPAC name
(2S,4S)-2,4-dimethyl-1,3-dioxolane
Molecular weight
102.132
clogP
1.101
clogS
-0.429
Frequency
0.0007
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
18.46
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03052 | difenoconazole |
|
Fungicide | Fungicide |
| FDBD03071 | propiconazole |
|
Fungicide | Fungicide |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4rhu_ligand_6_252.mol2 | 4rhu | 0.65 | -4.96 | O[C@@H](COCC)C | 7 |
| 4kwo_ligand_1_4.mol2 | 4kwo | 0.6 | -5.47 | O(C)[C@@H]1OCC[C@H]1O | 8 |
| 4zec_ligand_1_0.mol2 | 4zec | 0.592593 | -5.45 | O[C@H]1OC[C@H](C1)O | 7 |
| 4zeb_ligand_1_2.mol2 | 4zeb | 0.592593 | -5.41 | [C@@H]1([C@H](CCO1)O)O | 7 |
| 4k43_ligand_frag_12.mol2 | 4k43 | 0.583333 | -5.19 | C1C(COCO1)C | 7 |
| 4lbu_ligand_1_4.mol2 | 4lbu | 0.580645 | -5.85 | O(C)[C@@H]1OC[C@H](C1)O | 8 |
| 4kwo_ligand_2_10.mol2 | 4kwo | 0.575758 | -5.86 | C[C@H]1O[C@@H](OC)[C@@H](C1)O | 9 |
| 5bsk_ligand_5_15.mol2 | 5bsk | 0.55 | -5.32 | C(C)O[C@@H](C)CO | 7 |
| 5brn_ligand_5_20.mol2 | 5brn | 0.55 | -5.31 | C(C)O[C@@H](C)CO | 7 |
101 ,
11
