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Spirotetramat (controlled substance)

CAT: 1299-RG-A260610-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-A260610-01Size:10 mg
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CAS Number
203313-25-1
Synonyms
Spirotetramat
Molecular Formula
C21H27NO5
Molecular Weight
373.44

Chemical Information

3-(2,5-Dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro(4.5)dec-3-en-4-yl ethyl carbonate

Spirotetramat is an azaspiro compound that is methoxycyclohexane which is fused at position 4 to the 5-position of a 1,5-dihydro-2H-pyrrol-2-one that is substituted at positions 3 and 4 by 2,5-dimethylphenyl and (ethoxycarbonyl)oxy groups, respectively (the cis isomer). It is a proinsecticide (via hydrolysis of the ethyl carbonate group to give the corresponding 4-hydroxypyrrol-2-one, "spirotetramat-enol") and is used for the control of a wide range of sucking insects on fruit and potato crops. It has a role as a proinsecticide, an agrochemical and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is a member of benzenes, a member of pyrroles, an azaspiro compound, a carbonate ester and a gamma-lactam.

CAS Number203313-25-1
PubChem CID9969573
IUPAC Name[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
Molecular FormulaC21H27NO5
Molecular Weight373.4
XLogP3.2
Topological Polar Surface Area73.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity606
SMILES
CCOC(=O)OC1=C(C(=O)NC12CCC(CC2)OC)C3=C(C=CC(=C3)C)C
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)
InChIKey
CLSVJBIHYWPGQY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(2,5-Dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro(4.5)dec-3-en-4-yl ethyl carbonate
CAS: 203313-25-1
CID: 9969573
Formula: C21H27NO5
MW: 373.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight373.4
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass373.18892296
Monoisotopic Mass373.18892296
Topological Polar Surface Area73.9 Ų
Heavy Atom Count27
Formal Charge0
Complexity606
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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