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

• ChemBase ID: 119472
• Molecular Formular: C14H18O8
• Molecular Mass: 314.28792
• Monoisotopic Mass: 314.10016754
• SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)Oc1c(cc(C=O)cc1)OC
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C=O)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C14H18O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-5,10-14,16-19H,6H2,1H3/t10-,11+,12+,13-,14-/m1/s1
• InChIKey: LPRNQMUKVDHCFX-MBJXGIAVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107613
• PubChem CID: 5293141

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.0435634
• Log P: -1.0435566
• Molar Refractivity: 73.2305 cm^3
• Polarizability: 29.117266 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.200015
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.0435566

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds