(1r,4r)-4-({2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 218676
• Molecular Formular: C21H27NO7
• Molecular Mass: 405.44158
• Monoisotopic Mass: 405.17875221
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)(C)C
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)OC(CC2=O)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H27NO7/c1-21(2)9-16(24)19-15(23)7-14(8-17(19)29-21)28-11-18(25)22-10-12-3-5-13(6-4-12)20(26)27/h7-8,12-13,23H,3-6,9-11H2,1-2H3,(H,22,25)(H,26,27)/t12-,13-
• InChIKey: TTZOCWWUKXKDJB-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-({2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164274586
• PubChem CID: 16408628

CALCULATED PROPERTIES

• Acid pKa: 4.329891
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.232587
• LogD (pH = 7.4): -0.513242
• Log P: 2.4292235
• Molar Refractivity: 103.3538 cm^3
• Polarizability: 40.332138 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds