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

• ChemBase ID: 222946
• Molecular Formular: C19H18N2O5
• Molecular Mass: 354.35662
• Monoisotopic Mass: 354.12157169
• SMILES: C1(C2(C1C(=O)c1cc(c(cc1)OC)OC)C1OC(CO1)CC2)(C#N)C#N
• Canonical SMILES: N#CC1(C#N)C(C21CCC1OC2OC1)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H18N2O5/c1-23-13-4-3-11(7-14(13)24-2)15(22)16-18(9-20,10-21)19(16)6-5-12-8-25-17(19)26-12/h3-4,7,12,16-17H,5-6,8H2,1-2H3
• InChIKey: DGCMRHAWYXCCBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278856
• PubChem CID: 45490589

CALCULATED PROPERTIES

• Acid pKa: 6.0767536
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.0681225
• LogD (pH = 7.4): -0.10684191
• Log P: 1.1692982
• Molar Refractivity: 89.1044 cm^3
• Polarizability: 34.652935 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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