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

• ChemBase ID: 175402
• Molecular Formular: C17H19NO10
• Molecular Mass: 397.33346
• Monoisotopic Mass: 397.10089581
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](OC1)Oc1ccccc1[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@@H](OC[C@H]([C@@H]1OC(=O)C)OC(=O)C)Oc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C17H19NO10/c1-9(19)25-14-8-24-17(16(27-11(3)21)15(14)26-10(2)20)28-13-7-5-4-6-12(13)18(22)23/h4-7,14-17H,8H2,1-3H3/t14-,15+,16-,17+/m1/s1
• InChIKey: RSBQRDKQQIICFV-TWMKSMIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R)-3,5-bis(acetyloxy)-2-(2-nitrophenoxy)oxan-4-yl acetate
• IUPAC Traditional name: (2S,3R,4S,5R)-3,5-bis(acetyloxy)-2-(2-nitrophenoxy)oxan-4-yl acetate
• Synonyms: o-Nitrophenyl β-D-Xylopyranoside 2',3',4'-Triacetate,; 2'-Nitrophenyl 2,3,4-Tri-O-acetyl-β-D-xylopyranoside

Database IDs

• CAS Number: 10256-24-3
• PubChem SID: 164231312
• PubChem CID: 71307120

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.2953078
• LogD (pH = 7.4): 1.2953078
• Log P: 1.2953078
• Molar Refractivity: 89.0 cm^3
• Polarizability: 35.71282 Å^3
• Polar Surface Area: 143.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 105-107°C

Safety Information

• Storage Warning: Store in Freezer