8-(3-hydroxy-6-methyl-4-oxo-4H-chromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid

• ChemBase ID: 182604
• Molecular Formular: C19H14O7
• Molecular Mass: 354.31026
• Monoisotopic Mass: 354.07395279
• SMILES: c1(c(c(=O)c2c(o1)ccc(c2)C)O)c1c2c(cc(c1)C(=O)O)COCO2
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(c(o2)c1cc(cc2c1OCOC2)C(=O)O)O
• InChI: InChI=1S/C19H14O7/c1-9-2-3-14-12(4-9)15(20)16(21)18(26-14)13-6-10(19(22)23)5-11-7-24-8-25-17(11)13/h2-6,21H,7-8H2,1H3,(H,22,23)
• InChIKey: ICXSIFAQHKTWNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-hydroxy-6-methyl-4-oxo-4H-chromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid
• IUPAC Traditional name: 8-(3-hydroxy-6-methyl-4-oxochromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid

Database IDs

• PubChem SID: 164238514
• PubChem CID: 1547797

CALCULATED PROPERTIES

• Acid pKa: 4.1480308
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1800747
• LogD (pH = 7.4): -0.5349132
• Log P: 2.5482466
• Molar Refractivity: 92.1068 cm^3
• Polarizability: 34.373737 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds