4-[(3-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 207127
• Molecular Formular: C27H33NO6
• Molecular Mass: 467.55402
• Monoisotopic Mass: 467.23078778
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(NCC1CC[C@H](CC1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C27H33NO6/c1-15-18(9-10-24(29)28-13-16-5-7-17(8-6-16)25(30)31)26(32)34-23-12-22-20(11-19(15)23)21(14-33-22)27(2,3)4/h11-12,14,16-17H,5-10,13H2,1-4H3,(H,28,29)(H,30,31)/t16?,17-
• InChIKey: NFIYTYXXELJWIG-FITNRVMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[(3-{3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164263037
• PubChem CID: 1778131

CALCULATED PROPERTIES

• Acid pKa: 4.4166093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3888438
• LogD (pH = 7.4): 1.6299837
• Log P: 4.5051413
• Molar Refractivity: 127.2659 cm^3
• Polarizability: 50.45449 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds