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

• ChemBase ID: 102728
• Molecular Formular: C13H18O7
• Molecular Mass: 286.27782
• Monoisotopic Mass: 286.10525292
• SMILES: OCC1OC(Oc2c(CO)cccc2)C(O)C(O)C1O
• Canonical SMILES: OCC1OC(Oc2ccccc2CO)C(C(C1O)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
• InChIKey: NGFMICBWJRZIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
• IUPAC Traditional name: salicin
• Synonyms: Salicoside; 2-(Hydroxymethyl)phenyl-β-D-glucopyranoside; SALICIN

Database IDs

• CAS Number: 138-52-3
• EC Number: 205-331-6
• PubChem SID: 162090665
• PubChem CID: 5145

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: 197-200°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: LZ5901700

DETAILS

MP Biomedicals - 02102833

Crystalline
Substrate for β-glucosidase.