3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-1λ4-chromen-1-ylium

• ChemBase ID: 129304
• Molecular Formular: C17H15O6+
• Molecular Mass: 315.2974
• Monoisotopic Mass: 315.0868632
• SMILES: COc1cc2[o+]c(c(cc2c(c1)O)O)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(O)c2c(c1)[o+]c(c(c2)O)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C17H14O6/c1-21-10-6-13(19)11-8-14(20)17(23-15(11)7-10)9-3-4-12(18)16(5-9)22-2/h3-8H,1-2H3,(H2-,18,19,20)/p+1
• InChIKey: GNONHFYAESLOCB-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-1λ^4-chromen-1-ylium
• IUPAC Traditional name: rosinidin
• Synonyms: 2-(4-Hydroxy-3-methoxy-phenyl)-7-methoxy-chromene-3,5-diol; Rosinidin

Database IDs

• CAS Number: 4092-64-2
• PubChem SID: 162223598
• PubChem CID: 441777
• Wikipedia Title: Rosinidin

CALCULATED PROPERTIES

• Acid pKa: 6.056174
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.0078933
• LogD (pH = 7.4): 1.4091394
• Log P: 3.1137
• Molar Refractivity: 93.0777 cm^3
• Polarizability: 34.163113 Å^3
• Polar Surface Area: 92.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true