4-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid

• ChemBase ID: 200537
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCCC(=O)O
• InChI: InChI=1S/C20H21NO6/c1-10-12(3)26-16-9-17-14(7-13(10)16)11(2)15(20(25)27-17)8-18(22)21-6-4-5-19(23)24/h7,9H,4-6,8H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: DGQVRWOKOAQWEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid
• IUPAC Traditional name: 4-(2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)butanoic acid

Database IDs

• PubChem SID: 164256447
• PubChem CID: 1758125

CALCULATED PROPERTIES

• Acid pKa: 3.8151495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.207561
• LogD (pH = 7.4): -1.3602326
• Log P: 1.8951284
• Molar Refractivity: 97.744 cm^3
• Polarizability: 38.239822 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds