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

• ChemBase ID: 305597
• Molecular Formular: C13H18O8
• Molecular Mass: 302.27722
• Monoisotopic Mass: 302.10016754
• SMILES: c1(c(ccc(c1)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2OC)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C13H18O8/c1-19-8-4-6(15)2-3-7(8)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1
• InChIKey: LWEHRPZXRYZMDC-UJPOAAIJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 31427-08-4

CALCULATED PROPERTIES

• Acid pKa: 9.8189745
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.0596449
• LogD (pH = 7.4): -1.0612665
• Log P: -1.0596242
• Molar Refractivity: 68.6274 cm^3
• Polarizability: 27.839556 Å^3
• Polar Surface Area: 128.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder