Common name
(3R,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyl-pent-1-enyl]cyclopentanone
IUPAC name
(3R,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyl-pent-1-enyl]cyclopentanone
SMILES
C(C)(C)(C)C(O)C=CC1CC(=O)CC1O
Common name
(3R,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyl-pent-1-enyl]cyclopentanone
IUPAC name
(3R,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyl-pent-1-enyl]cyclopentanone
SMILES
C(C)(C)(C)C(O)C=CC1CC(=O)CC1O
INCHI
InChI=1S/C12H20O3/c1-12(2,3)11(15)5-4-8-6-9(13)7-10(8)14/h4-5,8,10-11,14-15H,6-7H2,1-3H3/b5-4+/t8-,10-,11-/m1/s1
FORMULA
C12H20O3
Common name
(3R,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyl-pent-1-enyl]cyclopentanone
IUPAC name
(3R,4S)-3-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyl-pent-1-enyl]cyclopentanone
Molecular weight
212.285
clogP
1.771
clogS
-0.902
Frequency
0.0003
HBond Acceptor
3
HBond Donor
2
Total PolarSurface Area
57.53
Number of Rings
1
Rotatable Bond
3
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1gni_ligand.mol2 | 1gni | 0.622222 | -8.55 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 1hms_ligand.mol2 | 1hms | 0.622222 | -8.09 | C(C(=O)O)CCCCCC/C=C\CCCCCCCC | 21 |
| 1lfo_ligand.mol2 | 1lfo | 0.622222 | -8.08 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4tkj_ligand.mol2 | 4tkj | 0.622222 | -7.99 | C(=O)(O)CCCCCCCCCCC/C=C/CC | 19 |
| 1g74_ligand.mol2 | 1g74 | 0.622222 | -7.96 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4lkt_ligand.mol2 | 4lkt | 0.622222 | -7.93 | C(=O)(CCCCCCCCCC/C=C\CCCCC)O | 21 |
| 1vyf_ligand.mol2 | 1vyf | 0.622222 | -7.90 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4tkh_ligand.mol2 | 4tkh | 0.622222 | -7.63 | C(=O)(O)CCCCCCCCC/C=C/CC | 17 |
| 2lkk_ligand.mol2 | 2lkk | 0.622222 | -7.59 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 3a73_ligand.mol2 | 3a73 | 0.610169 | -8.27 | CCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O | 25 |
128 ,
13
