8-(7-methyl-4-oxo-4H-chromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid

• ChemBase ID: 183982
• Molecular Formular: C19H14O6
• Molecular Mass: 338.31086
• Monoisotopic Mass: 338.07903817
• SMILES: c1(c2c3c(cc(c2)C(=O)O)COCO3)cc(=O)c2c(o1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(cc2=O)c1cc(cc2c1OCOC2)C(=O)O
• InChI: InChI=1S/C19H14O6/c1-10-2-3-13-15(20)7-17(25-16(13)4-10)14-6-11(19(21)22)5-12-8-23-9-24-18(12)14/h2-7H,8-9H2,1H3,(H,21,22)
• InChIKey: XFYAPNAMMCBSLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(7-methyl-4-oxo-4H-chromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid
• IUPAC Traditional name: 8-(7-methyl-4-oxochromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid

Database IDs

• PubChem SID: 164239892
• PubChem CID: 740758

CALCULATED PROPERTIES

• Acid pKa: 4.160288
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4387319
• LogD (pH = 7.4): -0.26500925
• Log P: 2.795071
• Molar Refractivity: 90.1394 cm^3
• Polarizability: 33.717983 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds