(1r,4r)-4-{[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 216266
• Molecular Formular: C26H33NO7
• Molecular Mass: 471.54272
• Monoisotopic Mass: 471.2257024
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C26H33NO7/c1-14-15(2)25(31)33-23-18-9-10-26(3,4)34-19(18)11-20(22(14)23)32-13-21(28)27-12-16-5-7-17(8-6-16)24(29)30/h11,16-17H,5-10,12-13H2,1-4H3,(H,27,28)(H,29,30)/t16-,17-
• InChIKey: GUORJAXLSPVJJM-QAQDUYKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-{[2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164272176
• PubChem CID: 16406669

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.379697
• LogD (pH = 7.4): 0.6352861
• Log P: 3.5763156
• Molar Refractivity: 124.8701 cm^3
• Polarizability: 48.60094 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds