2-{3-tert-butyl-4,9-dimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetic acid

• ChemBase ID: 122104
• Molecular Formular: C19H20O5
• Molecular Mass: 328.3591
• Monoisotopic Mass: 328.13107374
• SMILES: c1(c2c3c(c(co3)C(C)(C)C)c(cc2oc(=O)c1CC(=O)O)C)C
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C(C)(C)C
• InChI: InChI=1S/C19H20O5/c1-9-6-13-16(10(2)11(7-14(20)21)18(22)24-13)17-15(9)12(8-23-17)19(3,4)5/h6,8H,7H2,1-5H3,(H,20,21)
• InChIKey: DYVXSJJMPFUJLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-tert-butyl-4,9-dimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetic acid
• IUPAC Traditional name: {3-tert-butyl-4,9-dimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetic acid
• Synonyms: 2-(3-(tert-butyl)-4,9-dimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetic acid

Database IDs

• PubChem SID: 162216457
• PubChem CID: 4913711

CALCULATED PROPERTIES

• Acid pKa: 4.2297854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5296948
• LogD (pH = 7.4): 0.8072621
• Log P: 3.8202326
• Molar Refractivity: 89.0023 cm^3
• Polarizability: 35.16271 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true