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

• ChemBase ID: 74447
• Molecular Formular: C13H18O7
• Molecular Mass: 286.27782
• Monoisotopic Mass: 286.10525292
• SMILES: O([C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)CO)c1c(cccc1)CO
• Canonical SMILES: OC[C@@H]1O[C@H](Oc2ccccc2CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m0/s1
• InChIKey: NGFMICBWJRZIBI-WJTVCTBASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 138-52-3
• MDL Number: MFCD00006590
• PubChem SID: 162039366
• PubChem CID: 667502

CALCULATED PROPERTIES

• Acid pKa: 12.19871
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -1.3657374
• LogD (pH = 7.4): -1.3657442
• Log P: -1.3657373
• Molar Refractivity: 66.9992 cm^3
• Polarizability: 27.106068 Å^3
• Polar Surface Area: 119.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200°C