3-methyl-1-(2-oxopropoxy)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 311485
• Molecular Formular: C17H18O4
• Molecular Mass: 286.32242
• Monoisotopic Mass: 286.12050906
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)C)C
• Canonical SMILES: CC(=O)COc1cc(C)cc2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C17H18O4/c1-10-7-14(20-9-11(2)18)16-12-5-3-4-6-13(12)17(19)21-15(16)8-10/h7-8H,3-6,9H2,1-2H3
• InChIKey: PHOCJILNWAFVTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(2-oxopropoxy)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3-methyl-1-(2-oxopropoxy)-7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• Synonyms: 3-methyl-1-(2-oxopropoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one

Database IDs

• CAS Number: 307550-58-9
• MDL Number: MFCD01877944

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.067075
• LogD (pH = 7.4): 3.067075
• Log P: 3.067075
• Molar Refractivity: 78.7276 cm^3
• Polarizability: 30.379953 Å^3
• Polar Surface Area: 52.6 Å^2