3-[(3-oxobutan-2-yl)oxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 187981
• Molecular Formular: C17H18O4
• Molecular Mass: 286.32242
• Monoisotopic Mass: 286.12050906
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)C)C)cc3)CCCC2
• Canonical SMILES: CC(=O)C(Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C17H18O4/c1-10(18)11(2)20-12-7-8-14-13-5-3-4-6-15(13)17(19)21-16(14)9-12/h7-9,11H,3-6H2,1-2H3
• InChIKey: PMICNKBWQJSMMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 307549-77-5
• MDL Number: MFCD01955587
• PubChem SID: 164243891
• PubChem CID: 2888708

CALCULATED PROPERTIES

• Acid pKa: 18.15573
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.122418
• LogD (pH = 7.4): 3.122418
• Log P: 3.122418
• Molar Refractivity: 78.1803 cm^3
• Polarizability: 30.453606 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