2-phenyl-2H,4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-ol

• ChemBase ID: 161595
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: C12C(C=COC1COC(O2)c1ccccc1)O
• Canonical SMILES: OC1C=COC2C1OC(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
• InChIKey: XMDUTBYCCVWPLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2H,4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-ol
• IUPAC Traditional name: 2-phenyl-2H,4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-ol
• Synonyms: 1,5-Anhydro-2-deoxy-4,6-O-[(R)-phenylmethylene]-D-arabino-Hex-1-enitol; 4,6-O-Benzylidene-D-glucal

Database IDs

• CAS Number: 63598-36-7
• PubChem SID: 162255730
• PubChem CID: 323884

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

Physical Property

• Apperance: Colourless Solid
• Melting Point: 138-143°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B279200

A D-glucal derivative.

REFERENCES

• Randell, K., et al.: Carbohydr. Res., 325, 253 (2000)