2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetic acid

• ChemBase ID: 59713
• Molecular Formular: C13H14O6
• Molecular Mass: 266.24666
• Monoisotopic Mass: 266.07903817
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)O)(C)C
• Canonical SMILES: OC(=O)COc1cc2OC(C)(C)CC(=O)c2c(c1)O
• InChI: InChI=1S/C13H14O6/c1-13(2)5-9(15)12-8(14)3-7(4-10(12)19-13)18-6-11(16)17/h3-4,14H,5-6H2,1-2H3,(H,16,17)
• InChIKey: NCOVPSDBMQUDQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetic acid
• IUPAC Traditional name: [(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetic acid
• Synonyms: [(5-Hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-chromen-7-yl)oxy]acetic acid; 2-((5-hydroxy-2,2-dimethyl-4-oxochroman-7-yl)oxy)acetic acid

Database IDs

• MDL Number: MFCD08282652
• PubChem SID: 162064476
• PubChem CID: 8022450

CALCULATED PROPERTIES

• Acid pKa: 3.0661793
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.72645515
• LogD (pH = 7.4): -1.7921154
• Log P: 1.6754622
• Molar Refractivity: 64.65 cm^3
• Polarizability: 25.142067 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds