[(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-(quinolin-8-yloxy)oxan-2-yl]methyl acetate

• ChemBase ID: 199606
• Molecular Formular: C23H25NO10
• Molecular Mass: 475.4453
• Monoisotopic Mass: 475.14784601
• SMILES: [C@H]1([C@H]([C@@H]([C@H](OC1Oc1c2ncccc2ccc1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1OC(Oc2cccc3c2nccc3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C23H25NO10/c1-12(25)29-11-18-20(30-13(2)26)21(31-14(3)27)22(32-15(4)28)23(34-18)33-17-9-5-7-16-8-6-10-24-19(16)17/h5-10,18,20-23H,11H2,1-4H3/t18-,20-,21+,22-,23?/m1/s1
• InChIKey: ZYQZCOGCBDIUDK-HZKCKKNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-(quinolin-8-yloxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-(quinolin-8-yloxy)oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164255516
• PubChem CID: 5296009

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.3229733
• LogD (pH = 7.4): 1.3237587
• Log P: 1.3237687
• Molar Refractivity: 110.7106 cm^3
• Polarizability: 46.55818 Å^3
• Polar Surface Area: 136.55 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds