3,4,8,9,10-pentahydroxy-6-oxo-6H-benzo[c]chromene-1-carboxylic acid

• ChemBase ID: 128134
• Molecular Formular: C14H8O9
• Molecular Mass: 320.20792
• Monoisotopic Mass: 320.01683184
• SMILES: c1c2c(c(c(c1O)O)O)c1c(c(c(cc1C(=O)O)O)O)oc2=O
• Canonical SMILES: Oc1cc2c(=O)oc3c(c2c(c1O)O)c(cc(c3O)O)C(=O)O
• InChI: InChI=1S/C14H8O9/c15-5-2-4-7(11(19)9(5)17)8-3(13(20)21)1-6(16)10(18)12(8)23-14(4)22/h1-2,15-19H,(H,20,21)
• InChIKey: FLZGFQFYDGHWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,8,9,10-pentahydroxy-6-oxo-6H-benzo[c]chromene-1-carboxylic acid
• IUPAC Traditional name: 3,4,8,9,10-pentahydroxy-6-oxobenzo[c]chromene-1-carboxylic acid
• Synonyms: Luteolic acid; Luteic acid

Database IDs

• CAS Number: 476-67-5
• PubChem SID: 162222448
• PubChem CID: 5319108
• Wikipedia Title: Luteic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.4461687
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -0.34008944
• LogD (pH = 7.4): -2.262022
• Log P: 1.7150837
• Molar Refractivity: 74.0998 cm^3
• Polarizability: 28.680645 Å^3
• Polar Surface Area: 164.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false