(2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 304939
• Molecular Formular: C13H18O8
• Molecular Mass: 302.27722
• Monoisotopic Mass: 302.10016754
• SMILES: c1cc(c(cc1O)CO)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2CO)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C13H18O8/c14-4-6-3-7(16)1-2-8(6)20-13-12(19)11(18)10(17)9(5-15)21-13/h1-3,9-19H,4-5H2/t9-,10-,11+,12-,13-/m1/s1
• InChIKey: NPNFZOGKIFFKGT-UJPOAAIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Salirepin

Database IDs

• CAS Number: 26652-12-0

CALCULATED PROPERTIES

• Acid pKa: 9.677225
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -1.6693314
• LogD (pH = 7.4): -1.6715776
• Log P: -1.6693027
• Molar Refractivity: 68.9801 cm^3
• Polarizability: 27.78048 Å^3
• Polar Surface Area: 139.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder