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

• ChemBase ID: 305844
• Molecular Formular: C15H22O9
• Molecular Mass: 346.32978
• Monoisotopic Mass: 346.12638228
• SMILES: c1(c(c(cc(c1)CO)OC)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](Oc2c(OC)cc(cc2OC)CO)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C15H22O9/c1-21-8-3-7(5-16)4-9(22-2)14(8)24-15-13(20)12(19)11(18)10(6-17)23-15/h3-4,10-13,15-20H,5-6H2,1-2H3/t10-,11-,12+,13-,15+/m1/s1
• InChIKey: RWIINOLFQCPJMH-VVSAWPALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
• Synonyms: Di-O-methylcrenatin

Database IDs

• CAS Number: 64121-98-8

CALCULATED PROPERTIES

• Acid pKa: 12.198958
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -1.68108
• LogD (pH = 7.4): -1.6810868
• Log P: -1.6810799
• Molar Refractivity: 79.9256 cm^3
• Polarizability: 32.225597 Å^3
• Polar Surface Area: 138.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0