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

• ChemBase ID: 126384
• Molecular Formular: C18H17O7+
• Molecular Mass: 345.32338
• Monoisotopic Mass: 345.09742788
• SMILES: COc1cc(cc(c1O)OC)c1c(cc2c(cc(cc2[o+]1)O)OC)O
• Canonical SMILES: COc1cc(cc(c1O)OC)c1[o+]c2cc(O)cc(c2cc1O)OC
• InChI: InChI=1S/C18H16O7/c1-22-13-6-10(19)7-14-11(13)8-12(20)18(25-14)9-4-15(23-2)17(21)16(5-9)24-3/h4-8H,1-3H3,(H2-,19,20,21)/p+1
• InChIKey: GYLVPQXQQPMCKK-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxy-1λ^4-chromen-1-ylium
• IUPAC Traditional name: capensinidin
• Synonyms: Capensinidin chloride; Capensinidin

Database IDs

• CAS Number: 19077-85-1
• PubChem SID: 162220718
• PubChem CID: 441658
• Wikipedia Title: Capensinidin

CALCULATED PROPERTIES

• Acid pKa: 6.062558
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.7573867
• LogD (pH = 7.4): 1.1921493
• Log P: 2.861
• Molar Refractivity: 99.5409 cm^3
• Polarizability: 36.68753 Å^3
• Polar Surface Area: 101.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true