1-(4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one

• ChemBase ID: 193848
• Molecular Formular: C14H18O7
• Molecular Mass: 298.28852
• Monoisotopic Mass: 298.10525292
• SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)Oc1ccc(C(=O)C)cc1
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11+,12+,13-,14-/m1/s1
• InChIKey: GOZCEKPKECLKNO-MBJXGIAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethanone

Database IDs

• PubChem SID: 164249758
• PubChem CID: 5293354

CALCULATED PROPERTIES

• Acid pKa: 12.200102
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.0407401
• LogD (pH = 7.4): -1.0407469
• Log P: -1.0407401
• Molar Refractivity: 70.5861 cm^3
• Polarizability: 28.37598 Å^3
• Polar Surface Area: 116.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds