(2R,3R,4S,5R)-4,6-bis(benzyloxy)-5-methoxy-2-methyloxan-3-amine

• ChemBase ID: 161398
• Molecular Formular: C21H27NO4
• Molecular Mass: 357.44338
• Monoisotopic Mass: 357.19400835
• SMILES: O1C([C@H]([C@H]([C@@H]([C@@H]1C)N)OCc1ccccc1)OC)OCc1ccccc1
• Canonical SMILES: CO[C@@H]1C(OCc2ccccc2)O[C@H]([C@H]([C@@H]1OCc1ccccc1)N)C
• InChI: InChI=1S/C21H27NO4/c1-15-18(22)19(24-13-16-9-5-3-6-10-16)20(23-2)21(26-15)25-14-17-11-7-4-8-12-17/h3-12,15,18-21H,13-14,22H2,1-2H3/t15-,18-,19+,20-,21?/m1/s1
• InChIKey: QFMDGEXHHDCMBN-IJFYFLOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-4,6-bis(benzyloxy)-5-methoxy-2-methyloxan-3-amine
• IUPAC Traditional name: (2R,3R,4S,5R)-4,6-bis(benzyloxy)-5-methoxy-2-methyloxan-3-amine
• Synonyms: Benzyl 4-Amino-4,6-dideoxy-2-O-methyl-3-O-benzyl-D-glucopyranoside

Database IDs

• PubChem SID: 162255533
• PubChem CID: 71313766

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46735063
• LogD (pH = 7.4): 1.7415562
• Log P: 3.3858147
• Molar Refractivity: 99.516 cm^3
• Polarizability: 40.054455 Å^3
• Polar Surface Area: 62.94 Å^2

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Oil