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

• ChemBase ID: 815819
• Molecular Formular: C15H19NO6
• Molecular Mass: 309.31446
• Monoisotopic Mass: 309.12123733
• SMILES: O1C[C@H]2OC(O)[C@@H]([C@@H](O)[C@@H]2OC1c1ccccc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1C(O)O[C@H]2[C@H]([C@@H]1O)OC(OC2)c1ccccc1
• InChI: InChI=1S/C15H19NO6/c1-8(17)16-11-12(18)13-10(21-14(11)19)7-20-15(22-13)9-5-3-2-4-6-9/h2-6,10-15,18-19H,7H2,1H3,(H,16,17)/t10-,11-,12-,13-,14?,15?/m1/s1
• InChIKey: OIXDAEIOQFFRMF-SNNRFPGISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 29776-43-0

CALCULATED PROPERTIES

• Acid pKa: 11.633639
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.055495508
• LogD (pH = 7.4): -0.05551997
• Log P: -0.05549516
• Molar Refractivity: 73.9083 cm^3
• Polarizability: 30.072603 Å^3
• Polar Surface Area: 97.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%