2-{1-[(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexyl}acetic acid

• ChemBase ID: 217834
• Molecular Formular: C26H31NO6
• Molecular Mass: 453.52744
• Monoisotopic Mass: 453.21513772
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC1(CC(=O)O)CCCCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCC1(CCCCC1)CC(=O)O
• InChI: InChI=1S/C26H31NO6/c1-14-17(4)32-23-16(3)24-19(10-18(14)23)15(2)20(25(31)33-24)11-21(28)27-13-26(12-22(29)30)8-6-5-7-9-26/h10H,5-9,11-13H2,1-4H3,(H,27,28)(H,29,30)
• InChIKey: MPHFZQOGBAPDRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexyl}acetic acid
• IUPAC Traditional name: {1-[(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexyl}acetic acid

Database IDs

• PubChem SID: 164273744
• PubChem CID: 16407825

CALCULATED PROPERTIES

• Acid pKa: 4.105464
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.61297
• LogD (pH = 7.4): 0.92600447
• Log P: 4.0215034
• Molar Refractivity: 123.6557 cm^3
• Polarizability: 48.464977 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds