prop-2-en-1-yl 2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}acetate

• ChemBase ID: 198000
• Molecular Formular: C19H20O7
• Molecular Mass: 360.3579
• Monoisotopic Mass: 360.12090298
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)OCC=C)C)CC(=O)OC
• Canonical SMILES: Cc1c(OCC(=O)OCC=C)ccc2c1oc(=O)c(c2C)CC(=O)OC
• InChI: InChI=1S/C19H20O7/c1-5-8-24-17(21)10-25-15-7-6-13-11(2)14(9-16(20)23-4)19(22)26-18(13)12(15)3/h5-7H,1,8-10H2,2-4H3
• InChIKey: LMOHENGZGPCVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: prop-2-en-1-yl 2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164253910
• PubChem CID: 1752167

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.459403
• LogD (pH = 7.4): 2.459403
• Log P: 2.459403
• Molar Refractivity: 92.744 cm^3
• Polarizability: 36.067593 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds