5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-iodo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 171600
• Molecular Formular: C28H31IO15
• Molecular Mass: 734.44121
• Monoisotopic Mass: 734.07076829
• SMILES: c1(c(c(c2c(c1)oc(cc2=O)c1ccc(c(c1)O)OC)O)I)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)C)O)O)O)O)O)O
• Canonical SMILES: COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2O)I)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C28H31IO15/c1-9-20(32)23(35)25(37)27(41-9)40-8-17-21(33)24(36)26(38)28(44-17)43-16-7-15-18(22(34)19(16)29)12(31)6-14(42-15)10-3-4-13(39-2)11(30)5-10/h3-7,9,17,20-21,23-28,30,32-38H,8H2,1-2H3/t9-,17+,20-,21+,23+,24-,25+,26+,27+,28+/m0/s1
• InChIKey: ODHZOEUTFCPQMO-MBXQFJRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-iodo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-iodo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one
• Synonyms: 2-[3-(Acetyloxy)-4-methoxyphenyl]-5-hydroxy-6-iodo-7-[[2,3,4-tri-O-acetyl-6-O-(2,3,4-tri-O-acetyl-6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-4H-1-benzopyran-4-one; 6-Iodo Diosmin

Database IDs

• PubChem SID: 164227510
• PubChem CID: 71749478

CALCULATED PROPERTIES

• Acid pKa: 7.4552875
• H Acceptors: 15
• H Donor: 8
• LogD (pH = 5.5): 0.48122478
• LogD (pH = 7.4): 0.21375033
• Log P: 0.48596856
• Molar Refractivity: 155.7536 cm^3
• Polarizability: 61.838436 Å^3
• Polar Surface Area: 234.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - I705850

Diosmin (D485200) impurity.