(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-amine

• ChemBase ID: 161395
• Molecular Formular: C35H37NO5
• Molecular Mass: 551.67198
• Monoisotopic Mass: 551.26717329
• SMILES: [C@H]12C([C@H](O[C@@H]1OCc1ccccc1)[C@H](N)COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(O2)(C)C
• Canonical SMILES: N[C@@H]([C@H]1O[C@@H]([C@@H]2C1OC(O2)(C)C)OCc1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H37NO5/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/h3-22,29-33H,23-24,36H2,1-2H3/t29-,30-,31?,32-,33+/m1/s1
• InChIKey: BTBAKPKYLDUOFM-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-amine
• IUPAC Traditional name: (1R)-1-[(4R,6S,6aR)-6-(benzyloxy)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(triphenylmethoxy)ethanamine
• Synonyms: Phenylmethyl 5-Amino-5-deoxy-2,3-O-(1-methylethylidene)-6-O-(triphenylmethyl)-α-D-mannofuranoside; Benzyl 5-Amino-5-deoxy-2,3-O-isopropylidene-6-O-trityl-α-D-mannofuranoside

Database IDs

• CAS Number: 91364-15-7
• PubChem SID: 162255530
• PubChem CID: 57369918

CALCULATED PROPERTIES

• LogD (pH = 7.4): 5.252885
• Log P: 6.8306847
• Molar Refractivity: 158.9531 cm^3
• Polarizability: 62.893887 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.929686

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid