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

• ChemBase ID: 134298
• Molecular Formular: C13H16O6
• Molecular Mass: 268.26254
• Monoisotopic Mass: 268.09468823
• SMILES: c1ccc(cc1)C1OCC2C(O1)C(C(C(O2)O)O)O
• Canonical SMILES: OC1OC2COC(OC2C(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
• InChIKey: FOLRUCXBTYDAQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol
• IUPAC Traditional name: 2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol
• Synonyms: 4,6-O-Benzylidene-D-galactose

Database IDs

• CAS Number: 3006-41-5
• MDL Number: MFCD01310486
• PubChem SID: 162228575; 24891989
• PubChem CID: 100089

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

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C