3,5,6,7-tetrahydroxy-2-(4-hydroxyphenyl)-1λ4-chromen-1-ylium

• ChemBase ID: 125979
• Molecular Formular: C15H11O6+
• Molecular Mass: 287.24424
• Monoisotopic Mass: 287.05556307
• SMILES: Oc1ccc(cc1)c1[o+]c2cc(O)c(O)c(O)c2cc1O
• Canonical SMILES: Oc1ccc(cc1)c1[o+]c2cc(O)c(c(c2cc1O)O)O
• InChI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-11(18)5-9-12(21-15)6-10(17)14(20)13(9)19/h1-6H,(H4-,16,17,18,19,20)/p+1
• InChIKey: VGONRPRFJVEJKB-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,6,7-tetrahydroxy-2-(4-hydroxyphenyl)-1λ^4-chromen-1-ylium
• IUPAC Traditional name: aurantinidin
• Synonyms: 6-Hydroxypelargonidine; Aurantinidin

Database IDs

• CAS Number: 25041-66-1
• PubChem SID: 162220322
• PubChem CID: 441648
• Chemspider ID: 390278
• Wikipedia Title: Aurantinidin

CALCULATED PROPERTIES

• Acid pKa: 5.545936
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 2.762122
• LogD (pH = 7.4): 0.6122476
• Log P: 3.0503
• Molar Refractivity: 84.1131 cm^3
• Polarizability: 30.33643 Å^3
• Polar Surface Area: 114.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true