6-(2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)hexanoic acid

• ChemBase ID: 198965
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCCCC(=O)O)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1)NCCCCCC(=O)O
• InChI: InChI=1S/C27H27NO6/c1-16-19-13-21-22(18-9-5-3-6-10-18)15-33-25(21)17(2)26(19)34-27(32)20(16)14-23(29)28-12-8-4-7-11-24(30)31/h3,5-6,9-10,13,15H,4,7-8,11-12,14H2,1-2H3,(H,28,29)(H,30,31)
• InChIKey: FUONMYWBQDHFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)hexanoic acid
• IUPAC Traditional name: 6-(2-{5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)hexanoic acid

Database IDs

• PubChem SID: 164254875
• PubChem CID: 1803383

CALCULATED PROPERTIES

• Acid pKa: 4.5326753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2213266
• LogD (pH = 7.4): 1.4495559
• Log P: 4.23193
• Molar Refractivity: 126.9325 cm^3
• Polarizability: 51.080845 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds