4-[(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 206025
• Molecular Formular: C27H33NO6
• Molecular Mass: 467.55402
• Monoisotopic Mass: 467.23078778
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC1CC[C@@H](C(=O)O)CC1)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C27H33NO6/c1-14-18-10-20-21(27(3,4)5)13-33-23(20)15(2)24(18)34-26(32)19(14)11-22(29)28-12-16-6-8-17(9-7-16)25(30)31/h10,13,16-17H,6-9,11-12H2,1-5H3,(H,28,29)(H,30,31)/t16?,17-
• InChIKey: FILICPQBOYAFHZ-FITNRVMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[(2-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164261935
• PubChem CID: 1806502

CALCULATED PROPERTIES

• Acid pKa: 4.4689426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5056524
• LogD (pH = 7.4): 1.7400694
• Log P: 4.5739937
• Molar Refractivity: 127.7061 cm^3
• Polarizability: 50.3796 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