4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzaldehyde

• ChemBase ID: 104019
• Molecular Formular: C13H16O7
• Molecular Mass: 284.26194
• Monoisotopic Mass: 284.08960285
• SMILES: OCC1OC(Oc2ccc(C=O)cc2)C(O)C(O)C1O
• Canonical SMILES: OCC1OC(Oc2ccc(cc2)C=O)C(C(C1O)O)O
• InChI: InChI=1S/C13H16O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2
• InChIKey: OLZAGZCCJJBKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzaldehyde
• IUPAC Traditional name: 4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzaldehyde
• Synonyms: p-Benzaldehydyl-β-D-Allopyranoside; Salicylaldehyde β-D-glucoside; HELICID

Database IDs

• CAS Number: 618-65-5
• EC Number: 210-558-9
• PubChem SID: 162090919
• PubChem CID: 3303383

CALCULATED PROPERTIES

• Acid pKa: 12.200142
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.88588536
• LogD (pH = 7.4): -0.88589215
• Log P: -0.88588524
• Molar Refractivity: 66.7673 cm^3
• Polarizability: 26.55684 Å^3
• Polar Surface Area: 116.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ~99%
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 02153983

Plant source: Helicia erralica
Purity: ~99%