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

• ChemBase ID: 196211
• Molecular Formular: C21H24O7
• Molecular Mass: 388.41106
• Monoisotopic Mass: 388.15220311
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)OCC=C)C)CCC(=O)OCC
• Canonical SMILES: C=CCOC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)OCC
• InChI: InChI=1S/C21H24O7/c1-5-11-26-19(23)12-27-17-9-7-15-13(3)16(8-10-18(22)25-6-2)21(24)28-20(15)14(17)4/h5,7,9H,1,6,8,10-12H2,2-4H3
• InChIKey: HYBLSHRBPJLRMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252121
• PubChem CID: 1800323

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2607796
• LogD (pH = 7.4): 3.2607796
• Log P: 3.2607796
• Molar Refractivity: 102.0936 cm^3
• Polarizability: 39.73216 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds