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

• ChemBase ID: 206325
• Molecular Formular: C28H35NO6
• Molecular Mass: 481.5806
• Monoisotopic Mass: 481.24643785
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC1CC[C@@H](C(=O)O)CC1)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(NCC1CC[C@H](CC1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C28H35NO6/c1-15-19(10-11-23(30)29-13-17-6-8-18(9-7-17)26(31)32)27(33)35-25-16(2)24-21(12-20(15)25)22(14-34-24)28(3,4)5/h12,14,17-18H,6-11,13H2,1-5H3,(H,29,30)(H,31,32)/t17?,18-
• InChIKey: ALCRLVQDCOUCDC-WEBLMRDCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262235
• PubChem CID: 1807452

CALCULATED PROPERTIES

• Acid pKa: 4.4166093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9022653
• LogD (pH = 7.4): 2.143405
• Log P: 5.018563
• Molar Refractivity: 132.3071 cm^3
• Polarizability: 52.21898 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds