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

• ChemBase ID: 194349
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: C12(C(C(=O)NCc3occc3)CC(=O)O1)CC(OCC2)(C)C
• Canonical SMILES: O=C1CC(C2(O1)CCOC(C2)(C)C)C(=O)NCc1ccco1
• InChI: InChI=1S/C16H21NO5/c1-15(2)10-16(5-7-21-15)12(8-13(18)22-16)14(19)17-9-11-4-3-6-20-11/h3-4,6,12H,5,7-10H2,1-2H3,(H,17,19)
• InChIKey: CLAKOMBACUERDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250259
• PubChem CID: 2929623

CALCULATED PROPERTIES

• Acid pKa: 13.385568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31176296
• LogD (pH = 7.4): 0.3117626
• Log P: 0.311763
• Molar Refractivity: 77.5385 cm^3
• Polarizability: 30.579723 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds