(2S,3R,4S,5R)-3-(acetyloxy)-5-hydroxy-2-(2-nitrophenoxy)oxan-4-yl acetate

• ChemBase ID: 175341
• Molecular Formular: C15H17NO9
• Molecular Mass: 355.29678
• Monoisotopic Mass: 355.09033113
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](OC1)Oc1ccccc1[N+](=O)[O-])OC(=O)C)OC(=O)C)O
• Canonical SMILES: CC(=O)O[C@@H]1[C@@H](OC[C@H]([C@@H]1OC(=O)C)O)Oc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C15H17NO9/c1-8(17)23-13-11(19)7-22-15(14(13)24-9(2)18)25-12-6-4-3-5-10(12)16(20)21/h3-6,11,13-15,19H,7H2,1-2H3/t11-,13+,14-,15+/m1/s1
• InChIKey: OPXWOTRGXPBRCG-BEAPCOKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R)-3-(acetyloxy)-5-hydroxy-2-(2-nitrophenoxy)oxan-4-yl acetate
• IUPAC Traditional name: (2S,3R,4S,5R)-3-(acetyloxy)-5-hydroxy-2-(2-nitrophenoxy)oxan-4-yl acetate
• Synonyms: 2’-Nitrophenyl β-D-Xylopyranoside 2,3-Diacetate; 2'-Nitrophenyl 2,3-Di-O-acetyl-β-D-xylopyranoside

Database IDs

• CAS Number: 162088-91-7
• PubChem SID: 164231251
• PubChem CID: 29985449

CALCULATED PROPERTIES

• Acid pKa: 13.300622
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.85418236
• LogD (pH = 7.4): 0.8541818
• Log P: 0.85418236
• Molar Refractivity: 79.8485 cm^3
• Polarizability: 31.855972 Å^3
• Polar Surface Area: 137.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 104-105°C

Safety Information

• Storage Warning: Store in Freezer