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

• ChemBase ID: 189268
• Molecular Formular: C20H33NO9
• Molecular Mass: 431.47732
• Monoisotopic Mass: 431.21553164
• SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)COC(=O)C)OCCCCCC)NC(=O)C)OC(=O)C
• Canonical SMILES: CCCCCCO[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/C20H33NO9/c1-6-7-8-9-10-26-20-17(21-12(2)22)19(29-15(5)25)18(28-14(4)24)16(30-20)11-27-13(3)23/h16-20H,6-11H2,1-5H3,(H,21,22)/t16-,17-,18-,19-,20-/m1/s1
• InChIKey: RZSSLCQNNAGTQY-LASHMREHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245178
• PubChem CID: 15546058

CALCULATED PROPERTIES

• Acid pKa: 12.492947
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9589644
• LogD (pH = 7.4): 0.95896155
• Log P: 0.95896465
• Molar Refractivity: 102.306 cm^3
• Polarizability: 41.925404 Å^3
• Polar Surface Area: 126.46 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds