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

• ChemBase ID: 129175
• Molecular Formular: C16H13O7+
• Molecular Mass: 317.27022
• Monoisotopic Mass: 317.06612776
• SMILES: COc1cc(cc2c1cc(c([o+]2)c1cc(c(c(c1)O)O)O)O)O
• Canonical SMILES: COc1cc(O)cc2c1cc(O)c([o+]2)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C16H12O7/c1-22-13-4-8(17)5-14-9(13)6-12(20)16(23-14)7-2-10(18)15(21)11(19)3-7/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1
• InChIKey: SVUQABVHSHQZHD-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dihydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)-1λ^4-chromen-1-ylium
• IUPAC Traditional name: pulchellidin
• Synonyms: Pulchellidin

Database IDs

• CAS Number: 19077-86-2
• PubChem SID: 162223472
• PubChem CID: 14496545
• Wikipedia Title: Pulchellidin

CALCULATED PROPERTIES

• Acid pKa: 6.0560985
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 2.692283
• LogD (pH = 7.4): 1.0486591
• Log P: 2.7976
• Molar Refractivity: 90.5763 cm^3
• Polarizability: 32.868088 Å^3
• Polar Surface Area: 123.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true