5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 127849
• Molecular Formular: C24H26O13
• Molecular Mass: 522.45544
• Monoisotopic Mass: 522.13734089
• SMILES: COc1cc(cc(c1OC)O)c1coc2cc(c(c(c2c1=O)O)OC)OC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(Oc2cc3occ(c(=O)c3c(c2OC)O)c2cc(O)c(c(c2)OC)OC)C(C(C1O)O)O
• InChI: InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3
• InChIKey: LNQCUTNLHUQZLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: iridin
• Synonyms: Irisin; Iridin

Database IDs

• CAS Number: 491-74-7
• PubChem SID: 162222167
• PubChem CID: 6063288; 5281777
• CHEMBL: 487014
• Wikipedia Title: Iridin

CALCULATED PROPERTIES

• Acid pKa: 8.83886
• H Acceptors: 13
• H Donor: 6
• LogD (pH = 5.5): 0.33559313
• LogD (pH = 7.4): 0.32026064
• Log P: 0.3357905
• Molar Refractivity: 123.2169 cm^3
• Polarizability: 48.51491 Å^3
• Polar Surface Area: 193.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 208 °C