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

• ChemBase ID: 202014
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCCCC(=O)O)C)cc1c(c2C)occ1C
• Canonical SMILES: Cc1c(CCC(=O)NCCCCCC(=O)O)c(=O)oc2c1cc1c(C)coc1c2C
• InChI: InChI=1S/C23H27NO6/c1-13-12-29-21-15(3)22-18(11-17(13)21)14(2)16(23(28)30-22)8-9-19(25)24-10-6-4-5-7-20(26)27/h11-12H,4-10H2,1-3H3,(H,24,25)(H,26,27)
• InChIKey: AESSNKUDXCWZPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257924
• PubChem CID: 1762819

CALCULATED PROPERTIES

• Acid pKa: 4.4718714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4770148
• LogD (pH = 7.4): 0.7111013
• Log P: 3.5426946
• Molar Refractivity: 111.4385 cm^3
• Polarizability: 43.751442 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