ethyl 3-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase ID: 195410
• Molecular Formular: C20H24O5
• Molecular Mass: 344.40156
• Monoisotopic Mass: 344.16237387
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C
• InChI: InChI=1S/C20H24O5/c1-6-23-18(21)10-8-16-13(4)15-7-9-17(24-11-12(2)3)14(5)19(15)25-20(16)22/h7,9H,2,6,8,10-11H2,1,3-5H3
• InChIKey: BPRLBCVARDMOFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251320
• PubChem CID: 907151

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8802636
• LogD (pH = 7.4): 3.8802636
• Log P: 3.8802636
• Molar Refractivity: 95.5219 cm^3
• Polarizability: 37.082283 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds