(2S,3R,4S,5S,6R)-2-[2-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 304177
• Molecular Formular: C16H22O8
• Molecular Mass: 342.34108
• Monoisotopic Mass: 342.13146766
• SMILES: c1c(c(c(cc1CC=C)OC)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: C=CCc1cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1)OC)O
• InChI: InChI=1S/C16H22O8/c1-3-4-8-5-9(22-2)12(18)10(6-8)23-16-15(21)14(20)13(19)11(7-17)24-16/h3,5-6,11,13-21H,1,4,7H2,2H3/t11-,13-,14+,15-,16-/m1/s1
• InChIKey: PWYZLWOQDSWDQY-YMILTQATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-[2-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-[2-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: BBP00282

CALCULATED PROPERTIES

• Acid pKa: 9.181258
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 0.038856752
• LogD (pH = 7.4): 0.031871803
• Log P: 0.038946547
• Molar Refractivity: 82.9147 cm^3
• Polarizability: 33.04543 Å^3
• Polar Surface Area: 128.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder