(5s,8s)-3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one

• ChemBase ID: 156479
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: Cc1cc(c(cc1)C)C1=C([C@@]2(NC1=O)CC[C@@H](CC2)OC)O
• Canonical SMILES: CO[C@@H]1CC[C@@]2(CC1)NC(=O)C(=C2O)c1cc(C)ccc1C
• InChI: InChI=1S/C18H23NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,20H,6-9H2,1-3H3,(H,19,21)/t13-,18+
• InChIKey: IDJJHEIUIYGFDX-QGGXVJLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,8s)-3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
• IUPAC Traditional name: (5s,8s)-3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
• Synonyms: cis-3-(2,5-Dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one solution; Spirotetramat Metabolite BYI08330-cis-enol solution; cis-3-(2,5-Dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one; Spirotetramat Metabolite BYI08330-cis-enol

Database IDs

• CAS Number: 203312-38-3
• EC Number: 200-835-2
• PubChem SID: 162250617
• PubChem CID: 54708610

CALCULATED PROPERTIES

• Acid pKa: 7.558424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5737278
• LogD (pH = 7.4): 2.3486276
• Log P: 2.5776525
• Molar Refractivity: 86.9485 cm^3
• Polarizability: 33.156174 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• German water hazard class: 2; 3
• Risk Statements: 11-20/21/22-36; 51/53-57
• Safety Statements: 16-36/37; 61
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H319-H332; H411
• GHS Precautionary statements: P210-P305 + P351 + P338; P273
• Storage Temperature: -20°C; 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C18H23NO3

DETAILS

Sigma Aldrich - 32453

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 32484

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH