(4R,5S)-4-[(5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol

• ChemBase ID: 89432
• Molecular Formular: C20H22O6
• Molecular Mass: 358.38508
• Monoisotopic Mass: 358.14163842
• SMILES: O1C[C@@H]([C@H](C2OC(c3ccccc3)OC[C@@H]2O)OC1c1ccccc1)O
• Canonical SMILES: O[C@H]1COC(OC1[C@@H]1OC(OC[C@@H]1O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H22O6/c21-15-11-23-19(13-7-3-1-4-8-13)25-17(15)18-16(22)12-24-20(26-18)14-9-5-2-6-10-14/h1-10,15-22H,11-12H2/t15-,16-,17+,18?,19?,20?/m0/s1
• InChIKey: NVEGGHPETXMRSV-RJSYJIAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5S)-4-[(5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
• IUPAC Traditional name: (4R,5S)-4-[(5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
• Synonyms: 1,3,4,6-Di-O-benzylidene-D-mannitol

Database IDs

• CAS Number: 28224-73-9
• MDL Number: MFCD00043101
• PubChem SID: 162076312
• PubChem CID: 71299546

CALCULATED PROPERTIES

• Acid pKa: 13.022294
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6001396
• LogD (pH = 7.4): 2.6001387
• Log P: 2.6001396
• Molar Refractivity: 92.1708 cm^3
• Polarizability: 37.21387 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true