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

• ChemBase ID: 119700
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)O)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C18H18O5/c1-8-11(4)22-16-10(3)17-14(7-13(8)16)9(2)12(18(21)23-17)5-6-15(19)20/h7H,5-6H2,1-4H3,(H,19,20)
• InChIKey: MHQHNEYOTQWCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107996
• PubChem CID: 906389

CALCULATED PROPERTIES

• Acid pKa: 4.398104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2993948
• LogD (pH = 7.4): 0.5432644
• Log P: 3.4327278
• Molar Refractivity: 85.1283 cm^3
• Polarizability: 33.247364 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds