4-{8,8-dimethyl-1,3,9-trioxaspiro[5.5]undecan-2-yl}-N,N-dimethylaniline

• ChemBase ID: 181926
• Molecular Formular: C18H27NO3
• Molecular Mass: 305.41188
• Monoisotopic Mass: 305.19909373
• SMILES: O1C(c2ccc(N(C)C)cc2)OCCC21CC(OCC2)(C)C
• Canonical SMILES: CN(c1ccc(cc1)C1OCCC2(O1)CCOC(C2)(C)C)C
• InChI: InChI=1S/C18H27NO3/c1-17(2)13-18(10-12-21-17)9-11-20-16(22-18)14-5-7-15(8-6-14)19(3)4/h5-8,16H,9-13H2,1-4H3
• InChIKey: RNXCDKJGMRCTGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{8,8-dimethyl-1,3,9-trioxaspiro[5.5]undecan-2-yl}-N,N-dimethylaniline
• IUPAC Traditional name: 4-{8,8-dimethyl-1,3,9-trioxaspiro[5.5]undecan-2-yl}-N,N-dimethylaniline

Database IDs

• PubChem SID: 164237836
• PubChem CID: 3775538

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6490417
• LogD (pH = 7.4): 2.7057374
• Log P: 2.7065103
• Molar Refractivity: 88.1533 cm^3
• Polarizability: 34.17419 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds