(2E)-3-(3,5-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enal

• ChemBase ID: 304661
• Molecular Formular: C17H22O9
• Molecular Mass: 370.35118
• Monoisotopic Mass: 370.12638228
• SMILES: c1(c(c(cc(c1)/C=C/C=O)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC
• Canonical SMILES: O=C/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C17H22O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-7,12-15,17,19-22H,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1
• InChIKey: OYTCTPHTVUEGCL-GCPOEHJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,5-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enal
• IUPAC Traditional name: (2E)-3-(3,5-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enal
• Synonyms: Sinapaldehyde 4-O-beta-D-glucopyranoside; Sinapaldehyde glucoside

Database IDs

• CAS Number: 154461-65-1

CALCULATED PROPERTIES

• Acid pKa: 12.199887
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -0.909506
• LogD (pH = 7.4): -0.9095128
• Log P: -0.90950596
• Molar Refractivity: 89.1862 cm^3
• Polarizability: 35.148052 Å^3
• Polar Surface Area: 134.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder