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

• ChemBase ID: 175636
• Molecular Formular: C22H37NO9
• Molecular Mass: 459.53048
• Monoisotopic Mass: 459.24683177
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)OCCCCCCCC)NC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCCCCCCCO[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1NC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C22H37NO9/c1-6-7-8-9-10-11-12-28-22-19(23-14(2)24)21(31-17(5)27)20(30-16(4)26)18(32-22)13-29-15(3)25/h18-22H,6-13H2,1-5H3,(H,23,24)/t18-,19-,20-,21-,22-/m1/s1
• InChIKey: MKWRBOCGIQFSER-ZGJYDULXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-(octyloxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-(octyloxy)oxan-2-yl]methyl acetate
• Synonyms: Octyl 2-(Acetylamino)-2-deoxy-β-D-glucopyranoside 3,4,6-Triacetate; Octyl 2-Acetamido-2-deoxy-3,4,6-tri-O-acetyl-β-D-glucopyranoside

Database IDs

• CAS Number: 173725-22-9
• PubChem SID: 164231546
• PubChem CID: 16395390

CALCULATED PROPERTIES

• Acid pKa: 12.426067
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8481017
• LogD (pH = 7.4): 1.8480984
• Log P: 1.848102
• Molar Refractivity: 111.508 cm^3
• Polarizability: 45.573555 Å^3
• Polar Surface Area: 126.46 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid

Product Information

• Classification: Derivatives & analogs of Natural Compounds