4-methyl-2-oxo-2H-chromen-7-yl 2-methylpropyl carbonate

• ChemBase ID: 201520
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)OCC(C)C)C
• Canonical SMILES: CC(COC(=O)Oc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C15H16O5/c1-9(2)8-18-15(17)19-11-4-5-12-10(3)6-14(16)20-13(12)7-11/h4-7,9H,8H2,1-3H3
• InChIKey: RVFKRECFXVHCTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl 2-methylpropyl carbonate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl 2-methylpropyl carbonate

Database IDs

• PubChem SID: 164257430
• PubChem CID: 908883

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5536096
• LogD (pH = 7.4): 3.5536096
• Log P: 3.5536096
• Molar Refractivity: 72.3308 cm^3
• Polarizability: 28.210018 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds