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

• ChemBase ID: 305654
• Molecular Formular: C15H20O8
• Molecular Mass: 328.3145
• Monoisotopic Mass: 328.1158176
• SMILES: c1c(cccc1)[C@H](C(=O)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H](c2ccccc2)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C15H20O8/c1-21-14(20)13(8-5-3-2-4-6-8)23-15-12(19)11(18)10(17)9(7-16)22-15/h2-6,9-13,15-19H,7H2,1H3/t9-,10-,11+,12-,13-,15+/m1/s1
• InChIKey: KQLFQMPSIZRACE-CPZNCEPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-phenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetate
• IUPAC Traditional name: methyl (2R)-2-phenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetate
• Synonyms: Methyl mandelate glucoside

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 12.209248
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.729106
• LogD (pH = 7.4): -0.7291127
• Log P: -0.72910595
• Molar Refractivity: 75.8862 cm^3
• Polarizability: 30.9786 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0