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

• ChemBase ID: 181641
• Molecular Formular: C18H29NO9
• Molecular Mass: 403.42416
• Monoisotopic Mass: 403.18423151
• SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)COC(=O)C)OCC(C)C)NC(=O)C)OC(=O)C
• Canonical SMILES: CC(CO[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1NC(=O)C)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C18H29NO9/c1-9(2)7-25-18-15(19-10(3)20)17(27-13(6)23)16(26-12(5)22)14(28-18)8-24-11(4)21/h9,14-18H,7-8H2,1-6H3,(H,19,20)/t14-,15-,16-,17-,18-/m1/s1
• InChIKey: FPWLYRFZYMLDCK-DUQPFJRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-(2-methylpropoxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-(2-methylpropoxy)oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164237551
• PubChem CID: 7075043

CALCULATED PROPERTIES

• Acid pKa: 12.401141
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.009768776
• LogD (pH = 7.4): -0.009772342
• Log P: -0.009768501
• Molar Refractivity: 92.9746 cm^3
• Polarizability: 38.284058 Å^3
• Polar Surface Area: 126.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds