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

• ChemBase ID: 305277
• Molecular Formular: C14H20O8
• Molecular Mass: 316.3038
• Monoisotopic Mass: 316.1158176
• SMILES: c1(c(cc(cc1)CCO)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O
• Canonical SMILES: OCCc1ccc(c(c1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C14H20O8/c15-4-3-7-1-2-8(17)9(5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2/t10-,11-,12+,13-,14-/m1/s1
• InChIKey: QOGCASCQGJEYDO-RKQHYHRCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 142542-89-0

CALCULATED PROPERTIES

• Acid pKa: 10.027408
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -1.3806543
• LogD (pH = 7.4): -1.3816578
• Log P: -1.3806415
• Molar Refractivity: 73.7351 cm^3
• Polarizability: 29.53065 Å^3
• Polar Surface Area: 139.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 98.5