methyl 2-{[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}propanoate

• ChemBase ID: 196876
• Molecular Formular: C17H18O7
• Molecular Mass: 334.32062
• Monoisotopic Mass: 334.10525292
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(C(=O)OC)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC(C(=O)OC)C
• InChI: InChI=1S/C17H18O7/c1-9-12-6-5-11(23-10(2)16(19)22-4)7-14(12)24-17(20)13(9)8-15(18)21-3/h5-7,10H,8H2,1-4H3
• InChIKey: VOKPSSGSGQMPKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}propanoate
• IUPAC Traditional name: methyl 2-{[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxy}propanoate

Database IDs

• PubChem SID: 164252786
• PubChem CID: 2956543

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.783496
• LogD (pH = 7.4): 1.783496
• Log P: 1.783496
• Molar Refractivity: 83.034 cm^3
• Polarizability: 32.728683 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds