2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetic acid

• ChemBase ID: 59772
• Molecular Formular: C19H20O5
• Molecular Mass: 328.3591
• Monoisotopic Mass: 328.13107374
• SMILES: c12c(c(c(c(=O)o1)CC(=O)O)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C19H20O5/c1-9-11-6-13-14(19(3,4)5)8-23-16(13)10(2)17(11)24-18(22)12(9)7-15(20)21/h6,8H,7H2,1-5H3,(H,20,21)
• InChIKey: IZOOUGOSLDMECH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetic acid
• IUPAC Traditional name: {3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetic acid
• Synonyms: 2-(3-(tert-butyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetic acid; (3-tert-Butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]-chromen-6-yl)acetic acid

Database IDs

• MDL Number: MFCD03850700
• PubChem SID: 162064535
• PubChem CID: 907191

CALCULATED PROPERTIES

• Acid pKa: 4.2254715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.525623
• LogD (pH = 7.4): 0.80426806
• Log P: 3.8202326
• Molar Refractivity: 89.0023 cm^3
• Polarizability: 35.162132 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