7-(acetyloxy)-4-methyl-2-oxo-3-propyl-2H-chromen-5-yl acetate

• ChemBase ID: 183434
• Molecular Formular: C17H18O6
• Molecular Mass: 318.32122
• Monoisotopic Mass: 318.1103383
• SMILES: c1(c2c(oc(=O)c1CCC)cc(cc2OC(=O)C)OC(=O)C)C
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)c(OC(=O)C)cc(c2)OC(=O)C
• InChI: InChI=1S/C17H18O6/c1-5-6-13-9(2)16-14(22-11(4)19)7-12(21-10(3)18)8-15(16)23-17(13)20/h7-8H,5-6H2,1-4H3
• InChIKey: LUSXBSCYNPTVKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(acetyloxy)-4-methyl-2-oxo-3-propyl-2H-chromen-5-yl acetate
• IUPAC Traditional name: 7-(acetyloxy)-4-methyl-2-oxo-3-propylchromen-5-yl acetate

Database IDs

• PubChem SID: 164239344
• PubChem CID: 854321

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.581964
• LogD (pH = 7.4): 2.581964
• Log P: 2.581964
• Molar Refractivity: 81.6545 cm^3
• Polarizability: 31.971647 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds