(4aR,8R,8aS)-2-phenyl-2H,4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-ol

• ChemBase ID: 301311
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: O1C=C[C@@H](O)[C@@H]2OC(OC[C@@H]12)c1ccccc1
• Canonical SMILES: O[C@@H]1C=CO[C@H]2[C@H]1OC(OC2)c1ccccc1
• InChI: InChI=1S/C13H14O4/c14-10-6-7-15-11-8-16-13(17-12(10)11)9-4-2-1-3-5-9/h1-7,10-14H,8H2/t10-,11-,12+,13?/m1/s1
• InChIKey: XMDUTBYCCVWPLD-FKJOKYEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8R,8aS)-2-phenyl-2H,4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-ol
• IUPAC Traditional name: (4aR,8R,8aS)-2-phenyl-2H,4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-ol
• Synonyms: 4,6-O-Benzylidene-D-glucal

Database IDs

• CAS Number: 14125-70-3
• MDL Number: MFCD00167506

CALCULATED PROPERTIES

• Acid pKa: 13.638014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5277392
• LogD (pH = 7.4): 1.5277389
• Log P: 1.5277392
• Molar Refractivity: 60.6627 cm^3
• Polarizability: 24.224726 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%