3-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoic acid

• ChemBase ID: 59968
• Molecular Formular: C19H20O5
• Molecular Mass: 328.3591
• Monoisotopic Mass: 328.13107374
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C19H20O5/c1-10-11(5-6-17(20)21)18(22)24-16-8-15-13(7-12(10)16)14(9-23-15)19(2,3)4/h7-9H,5-6H2,1-4H3,(H,20,21)
• InChIKey: RSZGOILSNWBLCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoic acid
• IUPAC Traditional name: 3-{3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl}propanoic acid
• Synonyms: 3-(3-(tert-butyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanoic acid; 3-(3-tert-Butyl-5-methyl-7-oxo-7H-furo[3,2-g]-chromen-6-yl)propanoic acid

Database IDs

• MDL Number: MFCD03851970
• PubChem SID: 162064731
• PubChem CID: 907349

CALCULATED PROPERTIES

• Acid pKa: 4.2499285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4798286
• LogD (pH = 7.4): 0.75250876
• Log P: 3.75138
• Molar Refractivity: 88.5621 cm^3
• Polarizability: 35.237144 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false