6-methyl-7-[(3-oxobutan-2-yl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 185796
• Molecular Formular: C17H18O4
• Molecular Mass: 286.32242
• Monoisotopic Mass: 286.12050906
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)C)C)CCC3
• Canonical SMILES: CC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C17H18O4/c1-9-15(20-11(3)10(2)18)8-7-13-12-5-4-6-14(12)17(19)21-16(9)13/h7-8,11H,4-6H2,1-3H3
• InChIKey: ANTORTVDEMMQRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-7-[(3-oxobutan-2-yl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 6-methyl-7-[(3-oxobutan-2-yl)oxy]-1H,2H,3H-cyclopenta[c]chromen-4-one
• Synonyms: 6-methyl-7-(1-methyl-2-oxopropoxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one

Database IDs

• CAS Number: 314743-74-3
• MDL Number: MFCD01845139
• PubChem SID: 164241706
• PubChem CID: 2789359

CALCULATED PROPERTIES

• Acid pKa: 18.155418
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1912706
• LogD (pH = 7.4): 3.1912706
• Log P: 3.1912706
• Molar Refractivity: 78.6205 cm^3
• Polarizability: 30.379734 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds