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Common name


jasmolin II

Formula


C22H30O5

CAS


1172-63-0

IUPAC name


(1S)-2-methyl-4-oxo-3-(2Z)-2-penten-1-yl-2-cyclopenten-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylate

SMILES


CC/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/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1

Physicochemical Properties

Molecular weight:

374.471

Molar refractivity:

104.464

Num. bonds:

28

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

27

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:

82.05

Lipophilicity

ALogP:

2.464

MLogP:

3.33

XLogP:

3.568

Water Solubility

CLogS:

-3.888

Geometric

PPSA-1:

632.164

PNSA-1:

241.876

RPCS:

1.056

RNCS:

1.868

THSA:

749.656

TPSA:

124.384

RHSA:

0.858

RPSA:

0.142

Electrostatic

RPCG:

0.141

RNCG:

0.155

Flexibility

Num. Rot. bonds:

9

Frac. of Rot. bonds:

0.321

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

2

Topological

topoRadius:

8

topoDiameter:

16

TopoPSA:

69.67
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.676

QEI:

0.719

Gau:

5.175