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

• ChemBase ID: 157429
• Molecular Formular: C21H27NO5
• Molecular Mass: 373.44278
• Monoisotopic Mass: 373.18892297
• SMILES: CCOC(=O)OC1=C(C(=O)N[C@]21CC[C@@H](CC2)OC)c1c(ccc(c1)C)C
• Canonical SMILES: CCOC(=O)OC1=C(C(=O)N[C@@]21CC[C@H](CC2)OC)c1cc(C)ccc1C
• 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+
• InChIKey: CLSVJBIHYWPGQY-GGYDESQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (5s,8s)-3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl carbonate
• IUPAC Traditional name: ethyl (5s,8s)-3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl carbonate
• Synonyms: cis-3-(2,5-Dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl ethyl carbonate; cis-4-(Ethoxycarbonyloxy)-8-methoxy-3-(2,5-xylyl)-1-azaspiro[4.5]dec-3-en-2-one; Spirotetramat; 顺式-3-(2,5-二甲基苯基)-8-甲氧基-2-氧代-1-氮杂螺[4.5]癸-3-烯-4-基碳酸乙酯; 顺式-4-(乙基羰氧基)-8-甲氧基-3-(2,5-二甲苯基)-1-氮杂螺[4.5]癸-3-烯-2-酮; 螺虫乙酯

Database IDs

• CAS Number: 203313-25-1
• PubChem SID: 162251566
• PubChem CID: 9969573

CALCULATED PROPERTIES

• Acid pKa: 11.7417555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4645493
• LogD (pH = 7.4): 3.46456
• Log P: 3.464578
• Molar Refractivity: 102.4722 cm^3
• Polarizability: 39.538177 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C21H27NO5

DETAILS

Sigma Aldrich - 32713

Legal Information
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