(2S,3R,4S,5S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

• ChemBase ID: 306328
• Molecular Formular: C29H24O12
• Molecular Mass: 564.49366
• Monoisotopic Mass: 564.12677621
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(cc1)O)O)CO)c1ccc(cc1)O)O)O
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O)OC(=O)/C=C/c1ccc(cc1)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O
• InChI: InChI=1S/C29H24O12/c30-13-21-24(36)28(40-22(35)10-3-14-1-6-16(31)7-2-14)29(39-21)41-27-25(37)23-19(34)11-18(33)12-20(23)38-26(27)15-4-8-17(32)9-5-15/h1-12,21,24,28-34,36H,13H2/b10-3+/t21-,24-,28+,29-/m0/s1
• InChIKey: FMIKFIFUIPULCE-QRJDQECMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• IUPAC Traditional name: (2S,3R,4S,5S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• Synonyms: 2''-O-Coumaroyljuglanin

Database IDs

• CAS Number: 67214-05-5

CALCULATED PROPERTIES

• Acid pKa: 6.3719373
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): 3.4648764
• LogD (pH = 7.4): 2.3589642
• Log P: 3.5193903
• Molar Refractivity: 142.8807 cm^3
• Polarizability: 54.65686 Å^3
• Polar Surface Area: 192.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder