2-[2-(3,4-dihydroxyphenyl)ethenyl]-6-hydroxy-4H-pyran-4-one

• ChemBase ID: 127705
• Molecular Formular: C13H10O5
• Molecular Mass: 246.2155
• Monoisotopic Mass: 246.05282342
• SMILES: c1cc(c(cc1/C=C/c1cc(=O)cc(o1)O)O)O
• Canonical SMILES: Oc1oc(/C=C/c2ccc(c(c2)O)O)cc(=O)c1
• InChI: InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,15-17H
• InChIKey: QISBNGLMCHHHFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,4-dihydroxyphenyl)ethenyl]-6-hydroxy-4H-pyran-4-one
• IUPAC Traditional name: hispidin
• Synonyms: 6-(3,4-dihydroxystyrl)-4-hydroxy-2-pyrone; Hispidin

Database IDs

• CAS Number: 555-55-5
• PubChem SID: 162222023
• PubChem CID: 54685921; 5353671
• Chemspider ID: 13975015
• Wikipedia Title: Hispidin

CALCULATED PROPERTIES

• Acid pKa: 7.9764705
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2982376
• LogD (pH = 7.4): 2.1956594
• Log P: 2.299684
• Molar Refractivity: 77.1775 cm^3
• Polarizability: 24.468294 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true