2-[4,8-dimethyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-3-yl]acetic acid

• ChemBase ID: 196054
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C)C)C)CC(=O)O
• Canonical SMILES: CC(Oc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)O)C
• InChI: InChI=1S/C16H18O5/c1-8(2)20-13-6-5-11-9(3)12(7-14(17)18)16(19)21-15(11)10(13)4/h5-6,8H,7H2,1-4H3,(H,17,18)
• InChIKey: SZSIOVMTHFGRAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4,8-dimethyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-3-yl]acetic acid
• IUPAC Traditional name: (7-isopropoxy-4,8-dimethyl-2-oxochromen-3-yl)acetic acid

Database IDs

• PubChem SID: 164251964
• PubChem CID: 907258

CALCULATED PROPERTIES

• Acid pKa: 3.612845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8487996
• LogD (pH = 7.4): -0.6067492
• Log P: 2.7317648
• Molar Refractivity: 77.1259 cm^3
• Polarizability: 29.731964 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds