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

• ChemBase ID: 220624
• Molecular Formular: C27H29NO8
• Molecular Mass: 495.52106
• Monoisotopic Mass: 495.18931689
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)cc2)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C27H29NO8/c1-16-26(36-22-6-4-3-5-21(22)33-2)25(30)20-12-11-19(13-23(20)35-16)34-15-24(29)28-14-17-7-9-18(10-8-17)27(31)32/h3-6,11-13,17-18H,7-10,14-15H2,1-2H3,(H,28,29)(H,31,32)/t17-,18-
• InChIKey: YOVLRUXFHZPEBA-IYARVYRRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276534
• PubChem CID: 42506626

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.148365
• LogD (pH = 7.4): 0.4039539
• Log P: 3.3449833
• Molar Refractivity: 131.0493 cm^3
• Polarizability: 50.38314 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds