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

• ChemBase ID: 161588
• Molecular Formular: C15H19NO6
• Molecular Mass: 309.31446
• Monoisotopic Mass: 309.12123733
• SMILES: [C@H]1([C@@H](C(O[C@H]2[C@@H]1OC(OC2)c1ccccc1)O)NC(=O)C)O
• 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-YNBGEIFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4aR,7R,8R,8aR)-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)-6,8-dihydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• Synonyms: 2-(Acetylamino)-2-deoxy-4,6-O-(phenylmethylene)-D-galactose; 4,6-O-Benzylidene-N-acetyl-D-galactosamine

Database IDs

• CAS Number: 420118-03-2
• PubChem SID: 162255723
• PubChem CID: 51064146

CALCULATED PROPERTIES

• Acid pKa: 11.633639
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.055495698
• 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

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: >205°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer