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

• ChemBase ID: 204920
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)cc2)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H25NO6/c1-12-13(2)21(26)28-18-9-16(7-8-17(12)18)27-11-19(23)22-10-14-3-5-15(6-4-14)20(24)25/h7-9,14-15H,3-6,10-11H2,1-2H3,(H,22,23)(H,24,25)/t14-,15-
• InChIKey: NFFRJLIAGVJWIQ-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260830
• PubChem CID: 1771375

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3557595
• LogD (pH = 7.4): -0.38865152
• Log P: 2.552378
• Molar Refractivity: 101.4393 cm^3
• Polarizability: 39.516975 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds