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

• ChemBase ID: 119437
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C17H16O5/c1-8-10(3)21-14-7-15-13(6-12(8)14)9(2)11(17(20)22-15)4-5-16(18)19/h6-7H,4-5H2,1-3H3,(H,18,19)
• InChIKey: SWYMUQMUXITMLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107593
• PubChem CID: 906461

CALCULATED PROPERTIES

• Acid pKa: 4.27604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6723033
• LogD (pH = 7.4): -0.06100089
• Log P: 2.9193063
• Molar Refractivity: 80.0871 cm^3
• Polarizability: 31.483858 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