2-(4-methoxyphenyl)-8,8-dimethyl-1,3,9-trioxaspiro[5.5]undecane

• ChemBase ID: 200772
• Molecular Formular: C17H24O4
• Molecular Mass: 292.37006
• Monoisotopic Mass: 292.16745925
• SMILES: O1C(c2ccc(cc2)OC)OCCC21CC(OCC2)(C)C
• Canonical SMILES: COc1ccc(cc1)C1OCCC2(O1)CCOC(C2)(C)C
• InChI: InChI=1S/C17H24O4/c1-16(2)12-17(9-11-20-16)8-10-19-15(21-17)13-4-6-14(18-3)7-5-13/h4-7,15H,8-12H2,1-3H3
• InChIKey: BKALHQOFEBPYHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-8,8-dimethyl-1,3,9-trioxaspiro[5.5]undecane
• IUPAC Traditional name: 2-(4-methoxyphenyl)-8,8-dimethyl-1,3,9-trioxaspiro[5.5]undecane

Database IDs

• PubChem SID: 164256682
• PubChem CID: 4350683

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4407952
• LogD (pH = 7.4): 2.4407952
• Log P: 2.4407952
• Molar Refractivity: 80.1879 cm^3
• Polarizability: 31.873438 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds