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

• ChemBase ID: 304984
• Molecular Formular: C30H26O13
• Molecular Mass: 594.51964
• Monoisotopic Mass: 594.13734089
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)/C=C/c1ccc(cc1)O)c1ccc(cc1)O)O)O
• Canonical SMILES: O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1
• InChIKey: DVGGLGXQSFURLP-VWMSDXGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• IUPAC Traditional name: [(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• Synonyms: 6''-O-trans-p-Coumaroylastragalin; Tiliroside

Database IDs

• CAS Number: 20316-62-5

CALCULATED PROPERTIES

• Acid pKa: 6.3719397
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): 2.8345416
• LogD (pH = 7.4): 1.7286277
• Log P: 2.8890555
• Molar Refractivity: 148.8432 cm^3
• Polarizability: 57.15402 Å^3
• Polar Surface Area: 212.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder