(2-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)methyl acetate

• ChemBase ID: 111654
• Molecular Formular: C23H28O12
• Molecular Mass: 496.46122
• Monoisotopic Mass: 496.15807634
• SMILES: c1ccc(c(c1)COC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C23H28O12/c1-12(24)29-10-17-8-6-7-9-18(17)34-23-22(33-16(5)28)21(32-15(4)27)20(31-14(3)26)19(35-23)11-30-13(2)25/h6-9,19-23H,10-11H2,1-5H3/t19-,20-,21+,22-,23-/m1/s1
• InChIKey: XFAZHUZHNMSADV-XNBWIAOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)methyl acetate
• IUPAC Traditional name: (2-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)methyl acetate
• Synonyms: ACETYL SALICOSIDE

Database IDs

• PubChem SID: 162105790
• PubChem CID: 13965324

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.8398897
• LogD (pH = 7.4): 0.8398897
• Log P: 0.8398897
• Molar Refractivity: 112.7567 cm^3
• Polarizability: 46.39172 Å^3
• Polar Surface Area: 149.96 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220250

MP Biomedicals Rare Chemical collection