4-{3-methyl-1-oxa-3-azaspiro[5.5]undecan-5-yl}phenol

• ChemBase ID: 166614
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: C12(CCCCC1)OCN(CC2c1ccc(cc1)O)C
• Canonical SMILES: CN1COC2(C(C1)c1ccc(cc1)O)CCCCC2
• InChI: InChI=1S/C16H23NO2/c1-17-11-15(13-5-7-14(18)8-6-13)16(19-12-17)9-3-2-4-10-16/h5-8,15,18H,2-4,9-12H2,1H3
• InChIKey: ATFIYOVTHWDOQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-methyl-1-oxa-3-azaspiro[5.5]undecan-5-yl}phenol
• IUPAC Traditional name: 4-{3-methyl-1-oxa-3-azaspiro[5.5]undecan-5-yl}phenol
• Synonyms: 5-(4-Hydroxyphenyl)-3-methyl-1-oxa-3-azaspiro[5.5]undecane; 4-(3-Methyl-1-oxa-3-azaspiro[5.5]undecanyl)phenol; O-Desmethyl Venlafaxine Cyclic Impurity

Database IDs

• PubChem SID: 162260747
• PubChem CID: 70799200

CALCULATED PROPERTIES

• Acid pKa: 10.069131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9870394
• LogD (pH = 7.4): 3.1007307
• Log P: 3.1743312
• Molar Refractivity: 76.1336 cm^3
• Polarizability: 30.030073 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D296520

A cyclic impurity of O-Desmethylvenlafaxine (D296500).