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

• ChemBase ID: 205376
• Molecular Formular: C29H31NO6
• Molecular Mass: 489.55954
• Monoisotopic Mass: 489.21513772
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCCCC(=O)O)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)NCCCCCC(=O)O
• InChI: InChI=1S/C29H31NO6/c1-17-21(13-14-24(31)30-15-9-5-8-12-25(32)33)29(34)36-27-18(2)28-23(16-22(17)27)26(19(3)35-28)20-10-6-4-7-11-20/h4,6-7,10-11,16H,5,8-9,12-15H2,1-3H3,(H,30,31)(H,32,33)
• InChIKey: HQSRIEACUVEPTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261286
• PubChem CID: 1772912

CALCULATED PROPERTIES

• Log P: 4.87606
• Molar Refractivity: 136.6832 cm^3
• Polarizability: 54.68694 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 4.4718714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8103802
• LogD (pH = 7.4): 2.0444665

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds