3,4,8-trimethyl-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 190038
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)C)C)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C14H14O4/c1-7-8(2)14(16)18-13-9(3)12(17-10(4)15)6-5-11(7)13/h5-6H,1-4H3
• InChIKey: NYHWEIQZVGZLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,8-trimethyl-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 3,4,8-trimethyl-2-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164245948
• PubChem CID: 854734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.598987
• LogD (pH = 7.4): 2.598987
• Log P: 2.598987
• Molar Refractivity: 66.3613 cm^3
• Polarizability: 25.58548 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds