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Common name


cinerin II

Formula


C21H28O5

CAS


121-20-0

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

Physicochemical Properties

Molecular weight:

360.444

Molar refractivity:

101.386

Num. bonds:

27

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

26

Num. nitrogen atom:

0

Num. oxygen atoms:

5

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

5

Num. H-bond donors:

0

Complexity of system:

79.05

Lipophilicity

ALogP:

3.141

MLogP:

3.22

XLogP:

3.104

Water Solubility

CLogS:

-3.494

Geometric

PPSA-1:

537.55

PNSA-1:

206.929

RPCS:

1.383

RNCS:

1.887

THSA:

623.53

TPSA:

120.949

RHSA:

0.838

RPSA:

0.162

Electrostatic

RPCG:

0.145

RNCG:

0.159

Flexibility

Num. Rot. bonds:

8

Frac. of Rot. bonds:

0.296

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

2

Topological

topoRadius:

8

topoDiameter:

15

TopoPSA:

69.67
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.697

QEI:

0.786

Gau:

5.329