2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid

• ChemBase ID: 196663
• Molecular Formular: C18H20O5
• Molecular Mass: 316.3484
• Monoisotopic Mass: 316.13107374
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C
• InChI: InChI=1S/C18H20O5/c1-10(2)7-8-22-15-6-5-13-11(3)14(9-16(19)20)18(21)23-17(13)12(15)4/h5-7H,8-9H2,1-4H3,(H,19,20)
• InChIKey: RYTMCPUAVMNKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetic acid
• IUPAC Traditional name: {4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetic acid

Database IDs

• PubChem SID: 164252573
• PubChem CID: 907366

CALCULATED PROPERTIES

• Acid pKa: 3.6122801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4361175
• LogD (pH = 7.4): -0.019086942
• Log P: 3.3196278
• Molar Refractivity: 87.0767 cm^3
• Polarizability: 33.156326 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds