(8R,8aS)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol

• ChemBase ID: 161596
• Molecular Formular: C13H16O6
• Molecular Mass: 268.26254
• Monoisotopic Mass: 268.09468823
• SMILES: [C@H]12[C@@H](C(C(OC1COC(O2)c1ccccc1)O)O)O
• Canonical SMILES: OC1OC2COC(O[C@H]2[C@@H](C1O)O)c1ccccc1
• InChI: InChI=1S/C13H16O6/c14-9-10(15)12(16)18-8-6-17-13(19-11(8)9)7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8?,9-,10?,11-,12?,13?/m1/s1
• InChIKey: FOLRUCXBTYDAQK-SCDPNVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R,8aS)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol
• IUPAC Traditional name: (8R,8aS)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol
• Synonyms: 4,6-O-(Phenylmethylene)-D-glucopyranose; 4,6-O-Benzylidene-glucopyranose; 4,6-O-Benzylidene-D-glucopyranose

Database IDs

• CAS Number: 97232-16-1
• PubChem SID: 162255731
• PubChem CID: 45038285

CALCULATED PROPERTIES

• Acid pKa: 11.305528
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.23253936
• LogD (pH = 7.4): 0.23248611
• Log P: 0.23254003
• Molar Refractivity: 62.807 cm^3
• Polarizability: 25.799877 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true