methyl 2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoate

• ChemBase ID: 186677
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)OC)C)C)C
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C16H18O5/c1-8-9(2)15(17)21-14-10(3)13(7-6-12(8)14)20-11(4)16(18)19-5/h6-7,11H,1-5H3
• InChIKey: HHVXLRZOLIPELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoate
• IUPAC Traditional name: methyl 2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanoate

Database IDs

• PubChem SID: 164242587
• PubChem CID: 2930360

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0266964
• LogD (pH = 7.4): 3.0266964
• Log P: 3.0266964
• Molar Refractivity: 77.0397 cm^3
• Polarizability: 29.978222 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds