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

• ChemBase ID: 206085
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)cc2C)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C22H27NO6/c1-12-10-19(24)29-20-13(2)18(9-8-17(12)20)28-14(3)21(25)23-11-15-4-6-16(7-5-15)22(26)27/h8-10,14-16H,4-7,11H2,1-3H3,(H,23,25)(H,26,27)/t14?,15-,16-
• InChIKey: LZHDYJKVUJPAAS-KURUOMIPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261995
• PubChem CID: 3844809

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9076856
• LogD (pH = 7.4): 0.19651799
• Log P: 3.2390132
• Molar Refractivity: 106.6173 cm^3
• Polarizability: 41.27765 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