rel-(2r,5r)-2-phenyl-1,3-dioxan-5-ol

• ChemBase ID: 797282
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: O1[C@H](OC[C@H](C1)O)c1ccccc1
• Canonical SMILES: O[C@@H]1CO[C@@H](OC1)c1ccccc1
• InChI: InChI=1S/C10H12O3/c11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10+
• InChIKey: BWKDAAFSXYPQOS-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(2r,5r)-2-phenyl-1,3-dioxan-5-ol
• IUPAC Traditional name: rel-(2r,5r)-2-phenyl-1,3-dioxan-5-ol
• Synonyms: cis-2-Phenyl-1,3-dioxan-5-ol

Database IDs

• CAS Number: 4141-19-9

CALCULATED PROPERTIES

• Acid pKa: 13.667438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3260652
• LogD (pH = 7.4): 1.326065
• Log P: 1.3260652
• Molar Refractivity: 47.3997 cm^3
• Polarizability: 18.967293 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%