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

• ChemBase ID: 195898
• Molecular Formular: C17H20O5
• Molecular Mass: 304.3377
• Monoisotopic Mass: 304.13107374
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCCC)C)CC(=O)OC
• Canonical SMILES: CCCOc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)OC
• InChI: InChI=1S/C17H20O5/c1-5-8-21-14-7-6-12-10(2)13(9-15(18)20-4)17(19)22-16(12)11(14)3/h6-7H,5,8-9H2,1-4H3
• InChIKey: KQEABWBWUKNACA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251808
• PubChem CID: 1799606

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.983606
• LogD (pH = 7.4): 2.983606
• Log P: 2.983606
• Molar Refractivity: 82.0002 cm^3
• Polarizability: 31.813969 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds