7-[(2-oxocyclohexyl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 186682
• Molecular Formular: C18H18O4
• Molecular Mass: 298.33312
• Monoisotopic Mass: 298.12050906
• SMILES: c1(=O)c2c(c3c(o1)cc(OC1C(=O)CCCC1)cc3)CCC2
• Canonical SMILES: O=C1CCCCC1Oc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C18H18O4/c19-15-6-1-2-7-16(15)21-11-8-9-13-12-4-3-5-14(12)18(20)22-17(13)10-11/h8-10,16H,1-7H2
• InChIKey: ASDUSTZWWFFOCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-oxocyclohexyl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-[(2-oxocyclohexyl)oxy]-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164242592
• PubChem CID: 2888650

CALCULATED PROPERTIES

• Acid pKa: 19.125614
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4371817
• LogD (pH = 7.4): 3.4371817
• Log P: 3.4371817
• Molar Refractivity: 80.928 cm^3
• Polarizability: 31.568354 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds