methyl 2-[4-methyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-3-yl]acetate

• ChemBase ID: 196026
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC(C)C
• InChI: InChI=1S/C16H18O5/c1-9(2)20-11-5-6-12-10(3)13(8-15(17)19-4)16(18)21-14(12)7-11/h5-7,9H,8H2,1-4H3
• InChIKey: FVDNACJNNNZBAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-methyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-3-yl]acetate
• IUPAC Traditional name: methyl 2-(7-isopropoxy-4-methyl-2-oxochromen-3-yl)acetate

Database IDs

• PubChem SID: 164251936
• PubChem CID: 907254

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3642373
• LogD (pH = 7.4): 2.3642373
• Log P: 2.3642373
• Molar Refractivity: 76.8538 cm^3
• Polarizability: 30.051455 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