methyl 2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}propanoate

• ChemBase ID: 198142
• Molecular Formular: C18H20O7
• Molecular Mass: 348.3472
• Monoisotopic Mass: 348.12090298
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)OC)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OC(C(=O)OC)C
• InChI: InChI=1S/C18H20O7/c1-9-12-6-7-14(24-11(3)17(20)23-5)10(2)16(12)25-18(21)13(9)8-15(19)22-4/h6-7,11H,8H2,1-5H3
• InChIKey: KVXGSRHLAADWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254052
• PubChem CID: 3804734

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2969174
• LogD (pH = 7.4): 2.2969174
• Log P: 2.2969174
• Molar Refractivity: 88.0752 cm^3
• Polarizability: 34.485622 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