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

• ChemBase ID: 161631
• Molecular Formular: C35H34O6
• Molecular Mass: 550.64086
• Monoisotopic Mass: 550.23553881
• SMILES: [C@H]1(C2[C@@H]([C@H](O1)OCc1ccccc1)OC(O2)(C)C)C(=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C([C@H]1O[C@@H]([C@@H]2C1OC(O2)(C)C)OCc1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H34O6/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/h3-22,30-33H,23-24H2,1-2H3/t30-,31?,32-,33+/m1/s1
• InChIKey: SFFSXRAQVHMPKF-FEHQCYDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4S,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-2-(triphenylmethoxy)ethan-1-one
• IUPAC Traditional name: 1-[(4S,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(triphenylmethoxy)ethanone
• Synonyms: Phenylmethyl-2,3-O-(1-methylethylidene)-6-O-(triphenylmethyl)-α-D-lyxo-Hexofuranosid-5-ulose; Benzyl 2,3-O-isopropylidene-α-D-lyxo-hexofuranosid-5-ulose; Benzyl 2,3-O-Isopropylidene-6-O-trityl-5-keto-α-D-mannofuranose

Database IDs

• CAS Number: 91364-12-4
• PubChem SID: 162255766
• PubChem CID: 46783517

CALCULATED PROPERTIES

• Acid pKa: 16.42004
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.4005537
• LogD (pH = 7.4): 7.4005537
• Log P: 7.4005537
• Molar Refractivity: 156.4538 cm^3
• Polarizability: 61.42606 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid