N-(2-methoxyphenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

• ChemBase ID: 194158
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: C12(C(C(=O)Nc3c(OC)cccc3)CC(=O)O1)CC(OCC2)(C)C
• Canonical SMILES: COc1ccccc1NC(=O)C1CC(=O)OC21CCOC(C2)(C)C
• InChI: InChI=1S/C18H23NO5/c1-17(2)11-18(8-9-23-17)12(10-15(20)24-18)16(21)19-13-6-4-5-7-14(13)22-3/h4-7,12H,8-11H2,1-3H3,(H,19,21)
• InChIKey: ZDMDHVWPDBIHJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
• IUPAC Traditional name: N-(2-methoxyphenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

Database IDs

• PubChem SID: 164250068
• PubChem CID: 3755363

CALCULATED PROPERTIES

• Acid pKa: 12.274532
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3869404
• LogD (pH = 7.4): 1.3869349
• Log P: 1.3869404
• Molar Refractivity: 88.5566 cm^3
• Polarizability: 34.341187 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds