N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-(4-nitrophenoxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

• ChemBase ID: 175309
• Molecular Formular: C22H24N2O9
• Molecular Mass: 460.43396
• Monoisotopic Mass: 460.14818036
• SMILES: [C@H]1([C@@H]([C@H](O[C@H]2[C@@H]1OC(OC2)c1ccc(cc1)OC)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)C)O
• Canonical SMILES: COc1ccc(cc1)C1OC[C@@H]2[C@H](O1)[C@H](O)[C@@H]([C@H](O2)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)C
• InChI: InChI=1S/C22H24N2O9/c1-12(25)23-18-19(26)20-17(11-30-21(33-20)13-3-7-15(29-2)8-4-13)32-22(18)31-16-9-5-14(6-10-16)24(27)28/h3-10,17-22,26H,11H2,1-2H3,(H,23,25)/t17-,18-,19-,20+,21?,22+/m1/s1
• InChIKey: HOEPAZQRIWDZCE-JPMMBXSKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-(4-nitrophenoxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• IUPAC Traditional name: N-[(4aR,6R,7R,8R,8aR)-8-hydroxy-2-(4-methoxyphenyl)-6-(4-nitrophenoxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• Synonyms: 4-Nitrophenyl 2-(Acetylamino)-2-deoxy-4,6-O-[(4-methoxyphenyl)methylene]-α-D-galactopyranoside; 4-Nitrophenyl 2-Acetamido-4,6-O-methoxybenzylidene-2-deoxy-α-D-galactopyranoside

Database IDs

• CAS Number: 59868-86-9
• PubChem SID: 164231219
• PubChem CID: 14159439

CALCULATED PROPERTIES

• Acid pKa: 11.666237
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 2.0609689
• LogD (pH = 7.4): 2.0609484
• Log P: 2.0609694
• Molar Refractivity: 111.9561 cm^3
• Polarizability: 44.16315 Å^3
• Polar Surface Area: 141.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid