2,3-dimethoxy-6-(4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)benzoic acid

• ChemBase ID: 183724
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: c1(c(C2Oc3c(C(=O)C2)cccc3)ccc(c1OC)OC)C(=O)O
• Canonical SMILES: COc1c(OC)ccc(c1C(=O)O)C1CC(=O)c2c(O1)cccc2
• InChI: InChI=1S/C18H16O6/c1-22-14-8-7-11(16(18(20)21)17(14)23-2)15-9-12(19)10-5-3-4-6-13(10)24-15/h3-8,15H,9H2,1-2H3,(H,20,21)
• InChIKey: MUXUEWJEXAXFDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-6-(4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)benzoic acid
• IUPAC Traditional name: 2,3-dimethoxy-6-(4-oxo-2,3-dihydro-1-benzopyran-2-yl)benzoic acid

Database IDs

• PubChem SID: 164239634
• PubChem CID: 3378157

CALCULATED PROPERTIES

• Acid pKa: 3.099559
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.067003645
• LogD (pH = 7.4): -1.0234656
• Log P: 2.4380443
• Molar Refractivity: 85.5297 cm^3
• Polarizability: 32.854923 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds