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

• ChemBase ID: 59841
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C18H18O5/c1-9-10-5-12-13(18(2,3)4)8-22-14(12)7-15(10)23-17(21)11(9)6-16(19)20/h5,7-8H,6H2,1-4H3,(H,19,20)
• InChIKey: BTIOCSFNKDFWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03851427
• PubChem SID: 162064604
• PubChem CID: 907294

CALCULATED PROPERTIES

• Acid pKa: 4.1094546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.902088
• LogD (pH = 7.4): 0.21383913
• Log P: 3.3068113
• Molar Refractivity: 83.9611 cm^3
• Polarizability: 33.39782 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false