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

• ChemBase ID: 194550
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: C12(C(C(=O)Nc3cc(OC)ccc3)CC(=O)O1)CC(OCC2)(C)C
• Canonical SMILES: COc1cccc(c1)NC(=O)C1CC(=O)OC21CCOC(C2)(C)C
• InChI: InChI=1S/C18H23NO5/c1-17(2)11-18(7-8-23-17)14(10-15(20)24-18)16(21)19-12-5-4-6-13(9-12)22-3/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,19,21)
• InChIKey: QPYXDYFTEKSINJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250460
• PubChem CID: 2928952

CALCULATED PROPERTIES

• Acid pKa: 13.457686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3869404
• LogD (pH = 7.4): 1.38694
• Log P: 1.3869404
• Molar Refractivity: 88.5566 cm^3
• Polarizability: 34.339947 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