2-{1-[(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)methyl]cyclohexyl}acetic acid

• ChemBase ID: 217371
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCC1(CC(=O)O)CCCCC1)C)c(co3)C)C
• Canonical SMILES: OC(=O)CC1(CCCCC1)CNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C25H29NO6/c1-14-9-18-22(23-21(14)15(2)12-31-23)16(3)17(24(30)32-18)10-19(27)26-13-25(11-20(28)29)7-5-4-6-8-25/h9,12H,4-8,10-11,13H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: OGZDROMBLLTYLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)methyl]cyclohexyl}acetic acid
• IUPAC Traditional name: {1-[(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)methyl]cyclohexyl}acetic acid

Database IDs

• PubChem SID: 164273281
• PubChem CID: 16407423

CALCULATED PROPERTIES

• Acid pKa: 4.063582
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3733962
• LogD (pH = 7.4): 0.700466
• Log P: 3.8219423
• Molar Refractivity: 118.506 cm^3
• Polarizability: 46.704594 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