IUPAC name
(1S)-3-(2Z)-2-buten-1-yl-2-methyl-4-oxo-2-cyclopenten-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylate
SMILES
C/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](/C=C(\C)/C(=O)OC)C1(C)C
Compound class
Insecticide
Therapeutic area
Insecticide
Common name
cinerin II
IUPAC name
(1S)-3-(2Z)-2-buten-1-yl-2-methyl-4-oxo-2-cyclopenten-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylate
SMILES
C/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](/C=C(\C)/C(=O)OC)C1(C)C
INCHI
InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1
FORMULA
C21H28O5
Common name
cinerin II
IUPAC name
(1S)-3-(2Z)-2-buten-1-yl-2-methyl-4-oxo-2-cyclopenten-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylate
Molecular weight
360.444
clogP
4.409
clogS
-3.494
HBond Acceptor
5
HBond Donor
0
Total Polar Surface Area
69.67
Number of Rings
2
Rotatable Bond
8
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00022 | prop-1-ene |
|
CC=C | 0.0299 |
| FDBF00075 | (Z)-but-2-ene |
|
CC=CC | 0.0069 |
| FDBF03080 | 1,1-dimethylcyclopropane |
|
C1(CC1)(C)C | 0.0086 |
| FDBF04757 | [(1S)-2,3-dimethyl-4-oxocyclopent-2-en-1-yl] formate |
|
CC1=C([C@H](CC1=O)OC=O)C | 0.0031 |
| FDBF04758 | [(1S)-2-methyl-4-oxocyclopent-2-en-1-yl] (1R)-2,2-dimethylcyclopropane-1-carboxylate |
|
C1=C([C@H](CC1=O)OC(=O)[C@H]1C(C1)(C)C)C | 0.0034 |
| FDBF04759 | [(1S)-2,3-dimethyl-4-oxocyclopent-2-en-1-yl] (1R)-2,2-dimethylcyclopropane-1-carboxylate |
|
CC1=C([C@H](CC1=O)OC(=O)[C@H]1C(C1)(C)C)C | 0.0031 |
| FDBF04760 | [(1S)-2-methyl-4-oxocyclopent-2-en-1-yl] formate |
|
C1=C([C@H](CC1=O)OC=O)C | 0.0031 |
| FDBF04775 | methyl (E)-3-[(1S)-2,2-dimethylcyclopropyl]-2-methylprop-2-enoate |
|
C1C([C@@H]1/C=C(/C(=O)OC)\C)(C)C | 0.0010 |
| FDBF04776 | methyl 2-methylprop-2-enoate |
|
C=C(C(=O)OC)C | 0.0017 |
| FDBF05385 | [(1S,5R)-3,5-dimethyl-4-oxocyclopent-2-en-1-yl] formate |
|
C1(=C[C@@H]([C@H](C1=O)C)OC=O)C | 0.0052 |
