(1R)-1-[(4R,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol

• ChemBase ID: 161629
• Molecular Formular: C16H22O6
• Molecular Mass: 310.34228
• Monoisotopic Mass: 310.14163842
• SMILES: [C@H]1(C2[C@@H]([C@H](O1)OCc1ccccc1)OC(O2)(C)C)[C@@H](CO)O
• Canonical SMILES: OC[C@H]([C@H]1O[C@@H]([C@@H]2C1OC(O2)(C)C)OCc1ccccc1)O
• InChI: InChI=1S/C16H22O6/c1-16(2)21-13-12(11(18)8-17)20-15(14(13)22-16)19-9-10-6-4-3-5-7-10/h3-7,11-15,17-18H,8-9H2,1-2H3/t11-,12-,13?,14-,15+/m1/s1
• InChIKey: NKCNUNUEQRYLNZ-MLQJFRMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[(4R,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol
• IUPAC Traditional name: (1R)-1-[(4R,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol
• Synonyms: Phenylmethyl 2,3-O-(1-Methylethylidene)-α-D-mannofuranoside; Benzyl 2,3-O-Isopropylidene-α-D-mannofuranoside

Database IDs

• CAS Number: 20689-03-6
• PubChem SID: 162255764
• PubChem CID: 57370143

CALCULATED PROPERTIES

• Acid pKa: 13.316829
• 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: 31.354488 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO
• Apperance: White Solid
• Melting Point: 61-64°C

Safety Information

• Storage Condition: -20°C Freezer