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

• ChemBase ID: 181433
• Molecular Formular: C19H31NO9
• Molecular Mass: 417.45074
• Monoisotopic Mass: 417.19988158
• SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)COC(=O)C)OCCC(C)C)NC(=O)C)OC(=O)C
• Canonical SMILES: CC(CCO[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/C19H31NO9/c1-10(2)7-8-25-19-16(20-11(3)21)18(28-14(6)24)17(27-13(5)23)15(29-19)9-26-12(4)22/h10,15-19H,7-9H2,1-6H3,(H,20,21)/t15-,16-,17-,18-,19-/m1/s1
• InChIKey: NPSSJYRBJFIFPS-FVVUREQNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237343
• PubChem CID: 7074957

CALCULATED PROPERTIES

• Acid pKa: 12.448587
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.35684615
• LogD (pH = 7.4): 0.356843
• Log P: 0.35684642
• Molar Refractivity: 97.6526 cm^3
• Polarizability: 40.103786 Å^3
• Polar Surface Area: 126.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds