7,7-dimethyl-N-(3-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

• ChemBase ID: 194505
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: C12(C(C(=O)Nc3cc(ccc3)C)CC(=O)O1)CC(OCC2)(C)C
• Canonical SMILES: O=C1CC(C2(O1)CCOC(C2)(C)C)C(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C18H23NO4/c1-12-5-4-6-13(9-12)19-16(21)14-10-15(20)23-18(14)7-8-22-17(2,3)11-18/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,19,21)
• InChIKey: RHHRRJQNVUNINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-N-(3-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
• IUPAC Traditional name: 7,7-dimethyl-N-(3-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

Database IDs

• PubChem SID: 164250415
• PubChem CID: 3775392

CALCULATED PROPERTIES

• Acid pKa: 13.826917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.058033
• LogD (pH = 7.4): 2.058033
• Log P: 2.058033
• Molar Refractivity: 87.1346 cm^3
• Polarizability: 33.56274 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds