[5-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-yl]methanol

• ChemBase ID: 114654
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: C1(OCC(CO1)(CO)CO)c1ccccc1
• Canonical SMILES: OCC1(CO)COC(OC1)c1ccccc1
• InChI: InChI=1S/C12H16O4/c13-6-12(7-14)8-15-11(16-9-12)10-4-2-1-3-5-10/h1-5,11,13-14H,6-9H2
• InChIKey: DHWCGYXHBIWIPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-yl]methanol
• IUPAC Traditional name: [5-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-yl]methanol
• Synonyms: (2-phenyl-1,3-dioxane-5,5-diyl)dimethanol

Database IDs

• CAS Number: 2425-41-4
• MDL Number: MFCD00085385
• PubChem SID: 162099705
• PubChem CID: 17042

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.597272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42649275
• LogD (pH = 7.4): 0.42649272
• Log P: 0.42649275
• Molar Refractivity: 58.6113 cm^3
• Polarizability: 23.284424 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Partition Coefficient: 0.545

Product Information

• Purity: 95%