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

• ChemBase ID: 201445
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)CCCC)C)cc1c(c2C)occ1C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C23H27NO6/c1-5-6-7-18(22(26)27)24-19(25)9-8-15-13(3)17-10-16-12(2)11-29-20(16)14(4)21(17)30-23(15)28/h10-11,18H,5-9H2,1-4H3,(H,24,25)(H,26,27)
• InChIKey: BZYDWZWOLXHLDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257355
• PubChem CID: 3731862

CALCULATED PROPERTIES

• Acid pKa: 3.6069055
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2195814
• LogD (pH = 7.4): 0.76767933
• Log P: 4.1083074
• Molar Refractivity: 111.002 cm^3
• Polarizability: 43.751442 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