2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetic acid

• ChemBase ID: 59854
• Molecular Formular: C16H16O5
• Molecular Mass: 288.29524
• Monoisotopic Mass: 288.09977361
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)O)CCCC3
• Canonical SMILES: OC(=O)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C16H16O5/c1-9-13(20-8-14(17)18)7-6-11-10-4-2-3-5-12(10)16(19)21-15(9)11/h6-7H,2-5,8H2,1H3,(H,17,18)
• InChIKey: NLSCDENFKALNMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetic acid
• IUPAC Traditional name: ({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetic acid
• Synonyms: [(4-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]acetic acid; [(4-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]-chromen-3-yl)oxy]acetic acid; 2-((4-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy)acetic acid

Database IDs

• CAS Number: 302551-41-3
• MDL Number: MFCD01847418
• PubChem SID: 162064617
• PubChem CID: 717832

CALCULATED PROPERTIES

• Acid pKa: 3.1897962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45057744
• LogD (pH = 7.4): -0.7097709
• Log P: 2.7374496
• Molar Refractivity: 75.1765 cm^3
• Polarizability: 29.01492 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false