methyl 2-(7-ethoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase ID: 196609
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC)C)CC(=O)OC
• Canonical SMILES: CCOc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)OC
• InChI: InChI=1S/C16H18O5/c1-5-20-13-7-6-11-9(2)12(8-14(17)19-4)16(18)21-15(11)10(13)3/h6-7H,5,8H2,1-4H3
• InChIKey: HIAZULZEOYNVFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(7-ethoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetate
• IUPAC Traditional name: methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate

Database IDs

• PubChem SID: 164252519
• PubChem CID: 907353

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4610837
• LogD (pH = 7.4): 2.4610837
• Log P: 2.4610837
• Molar Refractivity: 77.4762 cm^3
• Polarizability: 29.978678 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds