(2R,3R,4S,5R,6R)-3,5-bis(acetyloxy)-2-(4-nitrophenoxy)-6-[(triphenylmethoxy)methyl]oxan-4-yl acetate

• ChemBase ID: 175401
• Molecular Formular: C37H35NO11
• Molecular Mass: 669.6739
• Monoisotopic Mass: 669.22101095
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C37H35NO11/c1-24(39)45-33-32(23-44-37(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29)49-36(35(47-26(3)41)34(33)46-25(2)40)48-31-21-19-30(20-22-31)38(42)43/h4-22,32-36H,23H2,1-3H3/t32-,33-,34+,35-,36+/m1/s1
• InChIKey: JVGQFNWGESQEFT-GJXDWMKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6R)-3,5-bis(acetyloxy)-2-(4-nitrophenoxy)-6-[(triphenylmethoxy)methyl]oxan-4-yl acetate
• IUPAC Traditional name: (2R,3R,4S,5R,6R)-3,5-bis(acetyloxy)-2-(4-nitrophenoxy)-6-[(triphenylmethoxy)methyl]oxan-4-yl acetate
• Synonyms: 4-Nitrophenyl 2,3,4-Tri-O-acetyl-6-O-trityl-α-D-glucopyranoside

Database IDs

• PubChem SID: 164231311
• PubChem CID: 57151958

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 6.4650545
• LogD (pH = 7.4): 6.4650545
• Log P: 6.4650545
• Molar Refractivity: 174.7639 cm^3
• Polarizability: 68.57529 Å^3
• Polar Surface Area: 152.41 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 61-63°C