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

• ChemBase ID: 200264
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)CCCC)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1
• InChI: InChI=1S/C27H27NO6/c1-4-5-11-22(26(30)31)28-23(29)13-19-15(2)18-12-20-21(17-9-7-6-8-10-17)14-33-24(20)16(3)25(18)34-27(19)32/h6-10,12,14,22H,4-5,11,13H2,1-3H3,(H,28,29)(H,30,31)
• InChIKey: HQSHRBUJRYTZHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256174
• PubChem CID: 3616172

CALCULATED PROPERTIES

• Acid pKa: 3.562791
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8663077
• LogD (pH = 7.4): 1.4418769
• Log P: 4.7975426
• Molar Refractivity: 126.496 cm^3
• Polarizability: 51.080845 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