8,8-dimethyl-2-phenyl-1,3,9-trioxaspiro[5.5]undecane

• ChemBase ID: 183083
• Molecular Formular: C16H22O3
• Molecular Mass: 262.34408
• Monoisotopic Mass: 262.15689456
• SMILES: O1C(OCCC21CC(OCC2)(C)C)c1ccccc1
• Canonical SMILES: CC1(C)OCCC2(C1)CCOC(O2)c1ccccc1
• InChI: InChI=1S/C16H22O3/c1-15(2)12-16(9-11-18-15)8-10-17-14(19-16)13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3
• InChIKey: LRVBTTFVVYTMMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,8-dimethyl-2-phenyl-1,3,9-trioxaspiro[5.5]undecane
• IUPAC Traditional name: 8,8-dimethyl-2-phenyl-1,3,9-trioxaspiro[5.5]undecane

Database IDs

• PubChem SID: 164238993
• PubChem CID: 3833936

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5984664
• LogD (pH = 7.4): 2.5984664
• Log P: 2.5984664
• Molar Refractivity: 73.7247 cm^3
• Polarizability: 29.351645 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds