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

• ChemBase ID: 112093
• Molecular Formular: C13H16O7
• Molecular Mass: 284.26194
• Monoisotopic Mass: 284.08960285
• SMILES: OC[C@H]1O[C@@H](Oc2ccc(C=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)C=O)[C@@H]([C@H]([C@@H]1O)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/t9-,10-,11+,12-,13-/m1/s1
• InChIKey: OLZAGZCCJJBKNZ-UJPOAAIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzaldehyde
• IUPAC Traditional name: 4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzaldehyde
• Synonyms: HELECIN

Database IDs

• CAS Number: 80154-34-3
• PubChem SID: 162097519
• PubChem CID: 7573800

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: 66.767296 cm^3
• Polarizability: 26.55684 Å^3
• Polar Surface Area: 116.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222523

MP Biomedicals Rare Chemical collection