(1r,4r)-4-({2-[(4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 205298
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)C)C
• Canonical SMILES: Cc1cc(OC(C(=O)NC[C@@H]2CC[C@H](CC2)C(=O)O)C)c2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C22H27NO6/c1-12-8-17(20-13(2)10-19(24)29-18(20)9-12)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: XWURMJXPBINAQM-KURUOMIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({2-[(4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-({2-[(4,7-dimethyl-2-oxochromen-5-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164261208
• PubChem CID: 3752999

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: 41.277706 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