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Common name


spirotetramat

Formula


C21H27NO5

CAS


203313-25-1

IUPAC name


cis-3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl ethyl carbonate

SMILES


CCOC(=O)OC1=C(c2cc(C)ccc2C)C(=N[C@]21CC[C@@H](CC2)OC)O

INCHI


InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)/t15-,21+

Physicochemical Properties

Molecular weight:

373.443

Molar refractivity:

100.579

Num. bonds:

29

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

27

Num. nitrogen atom:

1

Num. oxygen atoms:

5

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

6

Num. H-bond donors:

1

Complexity of system:

139.06

Lipophilicity

ALogP:

2.205

MLogP:

3.11

XLogP:

4

Water Solubility

CLogS:

-4.695

Geometric

PPSA-1:

552.932

PNSA-1:

177.539

RPCS:

3.087

RNCS:

2.82

THSA:

599.859

TPSA:

130.613

RHSA:

0.821

RPSA:

0.179

Electrostatic

RPCG:

0.184

RNCG:

0.171

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.207

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

3

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

77.35
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.083

QEI:

0.573

Gau:

4.851