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

• ChemBase ID: 201005
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C23H27NO6/c1-5-6-7-18(22(26)27)24-21(25)9-8-15-13(3)17-10-16-12(2)14(4)29-19(16)11-20(17)30-23(15)28/h10-11,18H,5-9H2,1-4H3,(H,24,25)(H,26,27)
• InChIKey: PLRVORZITXZFGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256915
• PubChem CID: 5157120

CALCULATED PROPERTIES

• Acid pKa: 3.5908628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8902447
• LogD (pH = 7.4): 0.44823003
• Log P: 3.7944472
• Molar Refractivity: 111.1105 cm^3
• Polarizability: 43.748837 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds