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

• ChemBase ID: 161632
• Molecular Formular: C35H36O6
• Molecular Mass: 552.65674
• Monoisotopic Mass: 552.25118887
• SMILES: [C@H]1(C2[C@@H]([C@H](O1)OCc1ccccc1)OC(O2)(C)C)[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O[C@@H]([C@H]1O[C@@H]([C@@H]2C1OC(O2)(C)C)OCc1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H36O6/c1-34(2)40-31-30(39-33(32(31)41-34)37-23-25-15-7-3-8-16-25)29(36)24-38-35(26-17-9-4-10-18-26,27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22,29-33,36H,23-24H2,1-2H3/t29-,30-,31?,32-,33+/m1/s1
• InChIKey: PWXLICKIKLHOKC-ZXQCHVRBSA-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]-2-(triphenylmethoxy)ethan-1-ol
• IUPAC Traditional name: (1R)-1-[(4R,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(triphenylmethoxy)ethanol
• Synonyms: Phenylmethyl 2,3-O-(1-Methylethylidene)-6-O-(triphenylmethyl)-α-D-mannofuranoside; Benzyl 2,3-O-Isopropylidene-6-O-trityl-α-D-mannofuranose

Database IDs

• CAS Number: 91364-11-3
• PubChem SID: 162255767
• PubChem CID: 57369916

CALCULATED PROPERTIES

• Acid pKa: 13.326268
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.9375668
• LogD (pH = 7.4): 6.9375663
• Log P: 6.9375668
• Molar Refractivity: 157.2956 cm^3
• Polarizability: 61.974083 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid