(2S,3R,4S,5S,6R)-2-(3-hydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 304020
• Molecular Formular: C13H18O7
• Molecular Mass: 286.27782
• Monoisotopic Mass: 286.10525292
• SMILES: c1c(cc(cc1C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(C)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1
• InChIKey: YTXIGTCAQNODGD-UJPOAAIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-(3-hydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-(3-hydroxy-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Sakakin

Database IDs

• CAS Number: 21082-33-7

CALCULATED PROPERTIES

• Acid pKa: 9.55679
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.3885694
• LogD (pH = 7.4): -0.39152974
• Log P: -0.38853154
• Molar Refractivity: 67.2054 cm^3
• Polarizability: 27.025919 Å^3
• Polar Surface Area: 119.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0