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

• ChemBase ID: 185532
• Molecular Formular: C23H31NO9
• Molecular Mass: 465.49354
• Monoisotopic Mass: 465.19988158
• SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)COC(=O)C)OCCCc1ccccc1)NC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](OCCCc2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C23H31NO9/c1-14(25)24-20-22(32-17(4)28)21(31-16(3)27)19(13-30-15(2)26)33-23(20)29-12-8-11-18-9-6-5-7-10-18/h5-7,9-10,19-23H,8,11-13H2,1-4H3,(H,24,25)/t19-,20-,21-,22-,23-/m1/s1
• InChIKey: QXLOEENEEZXYQZ-GNJRFXKQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241442
• PubChem CID: 16396326

CALCULATED PROPERTIES

• Acid pKa: 12.44454
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.203631
• LogD (pH = 7.4): 1.2036278
• Log P: 1.2036313
• Molar Refractivity: 113.199 cm^3
• Polarizability: 45.866875 Å^3
• Polar Surface Area: 126.46 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds