N-[(4aR,7R,8R,8aR)-8-benzoyl-6,8-dihydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide

• ChemBase ID: 804980
• Molecular Formular: C22H23NO7
• Molecular Mass: 413.42052
• Monoisotopic Mass: 413.14745208
• SMILES: O1C[C@H]2OC(O)[C@@H]([C@@](O)([C@@H]2OC1c1ccccc1)C(=O)c1ccccc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1C(O)O[C@H]2[C@H]([C@@]1(O)C(=O)c1ccccc1)OC(OC2)c1ccccc1
• InChI: InChI=1S/C22H23NO7/c1-13(24)23-17-20(26)29-16-12-28-21(15-10-6-3-7-11-15)30-19(16)22(17,27)18(25)14-8-4-2-5-9-14/h2-11,16-17,19-21,26-27H,12H2,1H3,(H,23,24)/t16-,17+,19-,20?,21?,22+/m1/s1
• InChIKey: NRFWNBGYJZVDLM-COCHJJGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4aR,7R,8R,8aR)-8-benzoyl-6,8-dihydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• IUPAC Traditional name: N-[(4aR,7R,8R,8aR)-8-benzoyl-6,8-dihydroxy-2-phenyl-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• Synonyms: 2-ACETAMIDO-3-BENZOYL-4,6-O-BENZYLIDENE-2-DEOXY-D-GLUCOPYRANOSIDE

CALCULATED PROPERTIES

• Acid pKa: 11.105682
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.4048733
• LogD (pH = 7.4): 1.4047899
• Log P: 1.4048743
• Molar Refractivity: 103.8498 cm^3
• Polarizability: 41.517708 Å^3
• Polar Surface Area: 114.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%