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

• ChemBase ID: 205336
• Molecular Formular: C29H31NO6
• Molecular Mass: 489.55954
• Monoisotopic Mass: 489.21513772
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)CCCC)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C29H31NO6/c1-5-6-12-23(28(32)33)30-24(31)14-13-20-16(2)21-15-22-25(19-10-8-7-9-11-19)18(4)35-27(22)17(3)26(21)36-29(20)34/h7-11,15,23H,5-6,12-14H2,1-4H3,(H,30,31)(H,32,33)
• InChIKey: HJKBOERIDJKGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261246
• PubChem CID: 3840770

CALCULATED PROPERTIES

• Acid pKa: 3.6032588
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5494285
• LogD (pH = 7.4): 2.0997624
• Log P: 5.4416723
• Molar Refractivity: 136.2467 cm^3
• Polarizability: 54.68694 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds