3-(5-methoxy-2,2-dimethyl-2H-chromen-8-yl)-3-oxopropanoic acid

• ChemBase ID: 185329
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c12c(C=CC(O2)(C)C)c(ccc1C(=O)CC(=O)O)OC
• Canonical SMILES: COc1ccc(c2c1C=CC(O2)(C)C)C(=O)CC(=O)O
• InChI: InChI=1S/C15H16O5/c1-15(2)7-6-10-12(19-3)5-4-9(14(10)20-15)11(16)8-13(17)18/h4-7H,8H2,1-3H3,(H,17,18)
• InChIKey: XUXBOSSCMLZGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methoxy-2,2-dimethyl-2H-chromen-8-yl)-3-oxopropanoic acid
• IUPAC Traditional name: 3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxopropanoic acid

Database IDs

• PubChem SID: 164241239
• PubChem CID: 795044

CALCULATED PROPERTIES

• Acid pKa: 3.695081
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36251482
• LogD (pH = 7.4): -1.1413746
• Log P: 2.1660738
• Molar Refractivity: 73.6615 cm^3
• Polarizability: 27.961304 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds