(1R)-1-[(3aR,5R,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

• ChemBase ID: 85067
• Molecular Formular: C16H22O6
• Molecular Mass: 310.34228
• Monoisotopic Mass: 310.14163842
• SMILES: CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](OCc3ccccc3)[C@H]2O1
• Canonical SMILES: OC[C@H]([C@H]1O[C@H]2[C@@H]([C@H]1OCc1ccccc1)OC(O2)(C)C)O
• InChI: InChI=1S/C16H22O6/c1-16(2)21-14-13(19-9-10-6-4-3-5-7-10)12(11(18)8-17)20-15(14)22-16/h3-7,11-15,17-18H,8-9H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1
• InChIKey: CIFFIYJOTIJKSX-UXXRCYHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[(3aR,5R,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
• IUPAC Traditional name: (1R)-1-[(3aR,5R,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
• Synonyms: 3-O-Benzyl-1,2-O-isopropylidene-alpha-D-glucofuranose

Database IDs

• CAS Number: 22529-61-9
• MDL Number: MFCD02683275
• PubChem SID: 162072183
• PubChem CID: 11088188

CALCULATED PROPERTIES

• Acid pKa: 13.316981
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.137485
• LogD (pH = 7.4): 1.1374846
• Log P: 1.137485
• Molar Refractivity: 77.4942 cm^3
• Polarizability: 31.354502 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true