(2R,3S,4R,5R)-3,4-bis(benzyloxy)-5-[(benzyloxy)methyl]oxolan-2-yl 4-nitrobenzoate

• ChemBase ID: 104014
• Molecular Formular: C33H31NO8
• Molecular Mass: 569.60114
• Monoisotopic Mass: 569.20496696
• SMILES: O=C(O[C@H]1O[C@@H]([C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)COCc1ccccc1)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])O[C@H]1O[C@@H]([C@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)COCc1ccccc1
• InChI: InChI=1S/C33H31NO8/c35-32(27-16-18-28(19-17-27)34(36)37)42-33-31(40-22-26-14-8-3-9-15-26)30(39-21-25-12-6-2-7-13-25)29(41-33)23-38-20-24-10-4-1-5-11-24/h1-19,29-31,33H,20-23H2/t29-,30-,31+,33-/m1/s1
• InChIKey: VBDBDZHLJKDSSB-RASQHNTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R)-3,4-bis(benzyloxy)-5-[(benzyloxy)methyl]oxolan-2-yl 4-nitrobenzoate
• IUPAC Traditional name: (2R,3S,4R,5R)-3,4-bis(benzyloxy)-5-[(benzyloxy)methyl]oxolan-2-yl 4-nitrobenzoate
• Synonyms: 1-O-(4-Nitrobenzoyl)-2,3,5-tri-O-benzyl-D-arabinofuranose; 2,3,5-Tri-O-benzyl-D-arabinofuranose 1-(4-nitrobenzoate); 2,3,5-TRI-O-BENZYL-1-O-p-NITRO-BENZOYL-D-ARABINOFURANOSE

Database IDs

• CAS Number: 52522-49-3
• EC Number: 257-992-5
• PubChem SID: 162091599
• PubChem CID: 7157212

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 7.2358785
• LogD (pH = 7.4): 7.2358785
• Log P: 7.2358785
• Molar Refractivity: 155.199 cm^3
• Polarizability: 60.31644 Å^3
• Polar Surface Area: 109.04 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)