(1r,4r)-4-({2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 207585
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)cc2C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H25NO6/c1-12-9-19(24)28-20-13(2)17(8-7-16(12)20)27-11-18(23)22-10-14-3-5-15(6-4-14)21(25)26/h7-9,14-15H,3-6,10-11H2,1-2H3,(H,22,23)(H,25,26)/t14-,15-
• InChIKey: IYECSNOPLWSURQ-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-({2-[(4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164263495
• PubChem CID: 1780160

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4736304
• LogD (pH = 7.4): -0.27078062
• Log P: 2.670249
• Molar Refractivity: 102.1234 cm^3
• Polarizability: 39.444935 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