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

• ChemBase ID: 204584
• Molecular Formular: C28H29NO6
• Molecular Mass: 475.53296
• Monoisotopic Mass: 475.19948765
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCCCC(=O)O)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)NCCCCCC(=O)O
• InChI: InChI=1S/C28H29NO6/c1-16-20-14-22-25(19-10-6-4-7-11-19)18(3)34-27(22)17(2)26(20)35-28(33)21(16)15-23(30)29-13-9-5-8-12-24(31)32/h4,6-7,10-11,14H,5,8-9,12-13,15H2,1-3H3,(H,29,30)(H,31,32)
• InChIKey: DAGOAVSUQGITBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260494
• PubChem CID: 1769104

CALCULATED PROPERTIES

• Acid pKa: 4.5326753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.420888
• LogD (pH = 7.4): 1.6491172
• Log P: 4.431491
• Molar Refractivity: 132.0822 cm^3
• Polarizability: 52.843792 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds