2-(2,5,6-trimethyl-1,3-dioxan-4-yl)phenol

• ChemBase ID: 181608
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: C1(C(C(OC(O1)C)C)C)c1c(O)cccc1
• Canonical SMILES: CC1OC(C)C(C(O1)c1ccccc1O)C
• InChI: InChI=1S/C13H18O3/c1-8-9(2)15-10(3)16-13(8)11-6-4-5-7-12(11)14/h4-10,13-14H,1-3H3
• InChIKey: OSYQUVFLQIPNCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5,6-trimethyl-1,3-dioxan-4-yl)phenol
• IUPAC Traditional name: 2-(2,5,6-trimethyl-1,3-dioxan-4-yl)phenol

Database IDs

• PubChem SID: 164237518
• PubChem CID: 3098041

CALCULATED PROPERTIES

• Acid pKa: 9.083314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6821034
• LogD (pH = 7.4): 2.6733592
• Log P: 2.682216
• Molar Refractivity: 61.7031 cm^3
• Polarizability: 24.47187 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds