Common name
(2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyl-pent-1-enyl]-2-methyl-cyclopentanone
IUPAC name
(2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyl-pent-1-enyl]-2-methyl-cyclopentanone
SMILES
C(C)(C)(C)C(O)C=CC1C(C(=O)CC1O)C
Common name
(2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyl-pent-1-enyl]-2-methyl-cyclopentanone
IUPAC name
(2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyl-pent-1-enyl]-2-methyl-cyclopentanone
SMILES
C(C)(C)(C)C(O)C=CC1C(C(=O)CC1O)C
INCHI
InChI=1S/C13H22O3/c1-8-9(11(15)7-10(8)14)5-6-12(16)13(2,3)4/h5-6,8-9,11-12,15-16H,7H2,1-4H3/b6-5+/t8-,9-,11-,12-/m1/s1
FORMULA
C13H22O3
Common name
(2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyl-pent-1-enyl]-2-methyl-cyclopentanone
IUPAC name
(2R,3R,4R)-4-hydroxy-3-[(E,3R)-3-hydroxy-4,4-dimethyl-pent-1-enyl]-2-methyl-cyclopentanone
Molecular weight
226.312
clogP
1.883
clogS
-1.059
Frequency
0.0003
HBond Acceptor
3
HBond Donor
2
Total PolarSurface Area
57.53
Number of Rings
1
Rotatable Bond
3
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1gni_ligand.mol2 | 1gni | 0.666667 | -8.55 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 1hms_ligand.mol2 | 1hms | 0.666667 | -8.09 | C(C(=O)O)CCCCCC/C=C\CCCCCCCC | 21 |
| 1lfo_ligand.mol2 | 1lfo | 0.666667 | -8.08 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4tkj_ligand.mol2 | 4tkj | 0.666667 | -7.99 | C(=O)(O)CCCCCCCCCCC/C=C/CC | 19 |
| 1g74_ligand.mol2 | 1g74 | 0.666667 | -7.96 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4lkt_ligand.mol2 | 4lkt | 0.666667 | -7.93 | C(=O)(CCCCCCCCCC/C=C\CCCCC)O | 21 |
| 1vyf_ligand.mol2 | 1vyf | 0.666667 | -7.90 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4tkh_ligand.mol2 | 4tkh | 0.666667 | -7.63 | C(=O)(O)CCCCCCCCC/C=C/CC | 17 |
| 2lkk_ligand.mol2 | 2lkk | 0.666667 | -7.59 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
| 4ks2_ligand_1_3.mol2 | 4ks2 | 0.631579 | -6.19 | O[C@@H]1CC(=CCC1)C(=O)O | 10 |
