4-methyl-2-oxo-8-propanoyl-2H-chromen-7-yl 2-methylpropanoate

• ChemBase ID: 189148
• Molecular Formular: C17H18O5
• Molecular Mass: 302.32182
• Monoisotopic Mass: 302.11542368
• SMILES: c12c(c(OC(=O)C(C)C)ccc1c(cc(=O)o2)C)C(=O)CC
• Canonical SMILES: CCC(=O)c1c(ccc2c1oc(=O)cc2C)OC(=O)C(C)C
• InChI: InChI=1S/C17H18O5/c1-5-12(18)15-13(21-17(20)9(2)3)7-6-11-10(4)8-14(19)22-16(11)15/h6-9H,5H2,1-4H3
• InChIKey: BSACYHXFVGDVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-8-propanoyl-2H-chromen-7-yl 2-methylpropanoate
• IUPAC Traditional name: 4-methyl-2-oxo-8-propanoylchromen-7-yl 2-methylpropanoate

Database IDs

• PubChem SID: 164245058
• PubChem CID: 807961

CALCULATED PROPERTIES

• Acid pKa: 15.3553095
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1917207
• LogD (pH = 7.4): 3.1917207
• Log P: 3.1917207
• Molar Refractivity: 81.1941 cm^3
• Polarizability: 31.251436 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds