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

• ChemBase ID: 59844
• Molecular Formular: C20H22O5
• Molecular Mass: 342.38568
• Monoisotopic Mass: 342.1467238
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)O)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C20H22O5/c1-10-12(6-7-16(21)22)19(23)25-18-11(2)17-14(8-13(10)18)15(9-24-17)20(3,4)5/h8-9H,6-7H2,1-5H3,(H,21,22)
• InChIKey: PCSLCDUQXLWXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03851865
• PubChem SID: 162064607
• PubChem CID: 907339

CALCULATED PROPERTIES

• Acid pKa: 4.3735476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1087592
• LogD (pH = 7.4): 1.3565488
• Log P: 4.2648015
• Molar Refractivity: 93.6033 cm^3
• Polarizability: 37.00192 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

Product Information

• Classification: Derivatives & analogs of Natural Compounds