(2S,3R,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

• ChemBase ID: 306306
• Molecular Formular: C39H32O14
• Molecular Mass: 724.66298
• Monoisotopic Mass: 724.1792057
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)/C=C/c1ccc(cc1)O)C)c1ccc(cc1)O)O)O
• Canonical SMILES: Oc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@H](C)O[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/C39H32O14/c1-20-35(51-30(45)16-6-21-2-10-24(40)11-3-21)34(48)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-33(47)32-28(44)18-27(43)19-29(32)50-36(37)23-8-14-26(42)15-9-23/h2-20,34-35,38-44,48H,1H3/b16-6+,17-7+/t20-,34+,35-,38+,39-/m0/s1
• InChIKey: KMOHJUXDKSMQOG-NCLAQALISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• IUPAC Traditional name: (2S,3R,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• Synonyms: 2",4"-Di-O-(E-p-coumaroyl)afzelin

Database IDs

• CAS Number: 163434-73-9

CALCULATED PROPERTIES

• Acid pKa: 6.371529
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): 6.611722
• LogD (pH = 7.4): 5.501555
• Log P: 6.6662908
• Molar Refractivity: 188.8481 cm^3
• Polarizability: 72.15516 Å^3
• Polar Surface Area: 218.74 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder