1-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)cyclohexane-1-carboxylic acid

• ChemBase ID: 203518
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NC1(C(=O)O)CCCCC1
• Canonical SMILES: O=C(NC1(CCCCC1)C(=O)O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H23NO6/c1-12-11-28-17-10-18-15(8-14(12)17)13(2)16(20(25)29-18)9-19(24)23-22(21(26)27)6-4-3-5-7-22/h8,10-11H,3-7,9H2,1-2H3,(H,23,24)(H,26,27)
• InChIKey: YSVUJQGXCSRXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164259428
• PubChem CID: 1766543

CALCULATED PROPERTIES

• Acid pKa: 3.4733548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1800283
• LogD (pH = 7.4): -0.18586454
• Log P: 3.197311
• Molar Refractivity: 104.1939 cm^3
• Polarizability: 41.267178 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds