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

• ChemBase ID: 59647
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)O)C)cc1c(c2C)occ1C
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C17H16O5/c1-8-7-21-15-10(3)16-13(6-12(8)15)9(2)11(17(20)22-16)4-5-14(18)19/h6-7H,4-5H2,1-3H3,(H,18,19)
• InChIKey: DBZRJVQWIHCSEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03660307
• PubChem SID: 162064410
• PubChem CID: 906530

CALCULATED PROPERTIES

• Acid pKa: 4.3855634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.088247
• LogD (pH = 7.4): 0.33407682
• Log P: 3.2331665
• Molar Refractivity: 79.9786 cm^3
• Polarizability: 31.48647 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

Product Information

• Classification: Derivatives & analogs of Natural Compounds