2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ4-chromen-1-ylium

• ChemBase ID: 128137
• Molecular Formular: C15H11O5+
• Molecular Mass: 271.24484
• Monoisotopic Mass: 271.06064845
• SMILES: c1cc(c(cc1c1[o+]c2cc(cc(c2cc1)O)O)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)[o+]c(cc2)c1ccc(c(c1)O)O
• InChI: InChI=1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19)/p+1
• InChIKey: GDNIGMNXEKGFIP-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ^4-chromen-1-ylium
• IUPAC Traditional name: luteolinidin
• Synonyms: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium; 2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-chromenylium; Luteolinidin

Database IDs

• CAS Number: 1154-78-5
• PubChem SID: 162222451
• PubChem CID: 441701
• Chemspider ID: 390308
• Wikipedia Title: Luteolinidin

CALCULATED PROPERTIES

• Acid pKa: 6.5797305
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.2998338
• LogD (pH = 7.4): 2.2677045
• Log P: 3.3347
• Molar Refractivity: 82.1322 cm^3
• Polarizability: 29.732279 Å^3
• Polar Surface Area: 94.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true