(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(4-ethenylphenoxy)oxane-3,4,5-triol

• ChemBase ID: 305239
• Molecular Formular: C19H26O10
• Molecular Mass: 414.40374
• Monoisotopic Mass: 414.15259703
• SMILES: c1c(ccc(c1)C=C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1OC[C@@]([C@H]1O)(CO)O
• Canonical SMILES: C=Cc1ccc(cc1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C19H26O10/c1-2-10-3-5-11(6-4-10)28-17-15(23)14(22)13(21)12(29-17)7-26-18-16(24)19(25,8-20)9-27-18/h2-6,12-18,20-25H,1,7-9H2/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1
• InChIKey: MZXQTTKWTOGVGF-OTCFHACESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(4-ethenylphenoxy)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(4-ethenylphenoxy)oxane-3,4,5-triol
• Synonyms: p-Vinylphenyl O-[beta-D-apiofuranosyl- (1-6)]-beta-D-glucopyranoside

Database IDs

• CAS Number: 112047-91-3

CALCULATED PROPERTIES

• Acid pKa: 11.701741
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -1.1381849
• LogD (pH = 7.4): -1.1382062
• Log P: -1.1381845
• Molar Refractivity: 96.5398 cm^3
• Polarizability: 39.33169 Å^3
• Polar Surface Area: 158.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Solid