(2'S)-2'-(4-chlorobenzoyl)-7,8-dioxaspiro[bicyclo[3.2.1]octane-2,1'-cyclopropane]-3',3'-dicarbonitrile

• ChemBase ID: 223100
• Molecular Formular: C17H13ClN2O3
• Molecular Mass: 328.74972
• Monoisotopic Mass: 328.06146997
• SMILES: C1(C2([C@H]1C(=O)c1ccc(cc1)Cl)C1OC(CO1)CC2)(C#N)C#N
• Canonical SMILES: N#CC1(C#N)[C@@H](C21CCC1OC2OC1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H13ClN2O3/c18-11-3-1-10(2-4-11)13(21)14-16(8-19,9-20)17(14)6-5-12-7-22-15(17)23-12/h1-4,12,14-15H,5-7H2/t12?,14-,15?,17?/m0/s1
• InChIKey: YBGTXIWVFNFQLD-WWVLXLEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S)-2'-(4-chlorobenzoyl)-7,8-dioxaspiro[bicyclo[3.2.1]octane-2,1'-cyclopropane]-3',3'-dicarbonitrile
• IUPAC Traditional name: (2'S)-2'-(4-chlorobenzoyl)-7,8-dioxaspiro[bicyclo[3.2.1]octane-2,1'-cyclopropane]-3',3'-dicarbonitrile

Database IDs

• PubChem SID: 164279010
• PubChem CID: 45490693

CALCULATED PROPERTIES

• Acid pKa: 5.987972
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9675562
• LogD (pH = 7.4): 0.74132925
• Log P: 2.0886855
• Molar Refractivity: 80.9828 cm^3
• Polarizability: 31.484222 Å^3
• Polar Surface Area: 83.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds