2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 125981
• Molecular Formular: C15H10O6
• Molecular Mass: 286.2363
• Monoisotopic Mass: 286.04773804
• SMILES: c1cc(c(cc1/C=C/1\C(=O)c2c(cc(cc2O1)O)O)O)O
• Canonical SMILES: Oc1cc2O/C(=C/c3ccc(c(c3)O)O)/C(=O)c2c(c1)O
• InChI: InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H
• InChIKey: WBEFUVAYFSOUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: aureusidin
• Synonyms: Aureusidin

Database IDs

• CAS Number: 38216-54-5
• PubChem SID: 162220324
• PubChem CID: 6123196; 5281220
• CHEBI ID: 18149
• CHEMBL: 593229
• Chemspider ID: 4444632
• Wikipedia Title: Aureusidin

CALCULATED PROPERTIES

• Acid pKa: 7.669575
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.635104
• LogD (pH = 7.4): 2.4455278
• Log P: 2.6380131
• Molar Refractivity: 74.9699 cm^3
• Polarizability: 27.75584 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true