(2S,3R,4S,5R)-3,5-bis(acetyloxy)-2-{[(3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-(2-nitrophenoxy)oxan-3-yl]oxy}oxan-4-yl acetate

• ChemBase ID: 175368
• Molecular Formular: C26H31NO16
• Molecular Mass: 613.52144
• Monoisotopic Mass: 613.16428392
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](OC1)O[C@H]1[C@@H]([C@@H]([C@@H](OC1)Oc1ccccc1[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1[C@@H](CO[C@H]([C@H]1OC(=O)C)Oc1ccccc1[N+](=O)[O-])O[C@@H]1OC[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C26H31NO16/c1-12(28)37-19-10-35-26(23(40-15(4)31)21(19)38-13(2)29)43-20-11-36-25(24(41-16(5)32)22(20)39-14(3)30)42-18-9-7-6-8-17(18)27(33)34/h6-9,19-26H,10-11H2,1-5H3/t19-,20-,21+,22+,23-,24-,25+,26+/m1/s1
• InChIKey: NEQWPHZHKFBKPE-FVWBIGPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R)-3,5-bis(acetyloxy)-2-{[(3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-(2-nitrophenoxy)oxan-3-yl]oxy}oxan-4-yl acetate
• IUPAC Traditional name: (2S,3R,4S,5R)-3,5-bis(acetyloxy)-2-{[(3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-(2-nitrophenoxy)oxan-3-yl]oxy}oxan-4-yl acetate
• Synonyms: 2-Nitrophenyl 4-O-(2,3,4-tri-O-acetyl-β-D-xylopyranosyl)-β-D-xylopyranoside 2,3-Diacetate; 2''-Nitrophenyl 2,2',3,3',4'-Penta-O-acetyl-β-D-xylobioside

Database IDs

• CAS Number: 162088-92-8
• PubChem SID: 164231278
• PubChem CID: 71307117

CALCULATED PROPERTIES

• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): 1.0370579
• LogD (pH = 7.4): 1.0370579
• Log P: 1.0370579
• Molar Refractivity: 133.7538 cm^3
• Polarizability: 54.71641 Å^3
• Polar Surface Area: 214.24 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 180-182°C

Safety Information

• Storage Warning: Store in Freezer