2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanoic acid

• ChemBase ID: 59868
• Molecular Formular: C17H18O5
• Molecular Mass: 302.32182
• Monoisotopic Mass: 302.11542368
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC(C(=O)O)C)C
• Canonical SMILES: OC(=O)C(Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)C
• InChI: InChI=1S/C17H18O5/c1-9-7-13(21-10(2)16(18)19)15-11-5-3-4-6-12(11)17(20)22-14(15)8-9/h7-8,10H,3-6H2,1-2H3,(H,18,19)
• InChIKey: OSMQHNUQCQAYSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanoic acid
• IUPAC Traditional name: 2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanoic acid
• Synonyms: 2-[(3-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy]propanoic acid; 2-((3-methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yl)oxy)propanoic acid

Database IDs

• MDL Number: MFCD01827101
• PubChem SID: 162064631
• PubChem CID: 2771992

CALCULATED PROPERTIES

• Acid pKa: 3.52769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3411754
• LogD (pH = 7.4): -0.060715925
• Log P: 3.3062139
• Molar Refractivity: 79.6704 cm^3
• Polarizability: 30.847439 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