(5s,8s)-3-(2,5-dimethylphenyl)-3-hydroxy-8-methoxy-1-azaspiro[4.5]decane-2,4-dione

• ChemBase ID: 156480
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: Cc1cc(c(cc1)C)C1(C(=O)N[C@@]2(C1=O)CC[C@H](CC2)OC)O
• Canonical SMILES: CO[C@@H]1CC[C@@]2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C
• InChI: InChI=1S/C18H23NO4/c1-11-4-5-12(2)14(10-11)18(22)15(20)17(19-16(18)21)8-6-13(23-3)7-9-17/h4-5,10,13,22H,6-9H2,1-3H3,(H,19,21)/t13-,17+,18?
• InChIKey: XOVCVOLJZHNHLA-GESSKKQQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1172134-11-0
• EC Number: 200-835-2
• MDL Number: MFCD18071432
• PubChem SID: 162250618
• PubChem CID: 71312325

CALCULATED PROPERTIES

• Acid pKa: 10.354454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5125058
• LogD (pH = 7.4): 2.5120423
• Log P: 2.5125117
• Molar Refractivity: 86.1713 cm^3
• Polarizability: 33.419853 Å^3
• Polar Surface Area: 75.63 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

• Concentration: 50 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C18H23NO4

DETAILS

Sigma Aldrich - 32454

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

Sigma Aldrich - 32485

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