[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenoxy)acetate

C21H27NO5 — CID 25423080

About [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenoxy)acetate

[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenoxy)acetate (PubChem CID 25423080) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenoxy)acetate.

Molecular Properties

• Compound Name: [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenoxy)acetate
• PubChem CID: 25423080
• Molecular Formula: C21H27NO5
• Molecular Weight: 373.45 g/mol
• Exact Mass: 373.19
• IUPAC Name: [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenoxy)acetate
• SMILES: CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)COc1ccccc1C#N
• InChI: InChI=1S/C21H27NO5/c1-14(2)17-9-8-15(3)10-19(17)27-21(24)13-26-20(23)12-25-18-7-5-4-6-16(18)11-22/h4-7,14-15,17,19H,8-10,12-13H2,1-3H3/t15-,17+,19-/m0/s1
• InChIKey: WQGCFNGITAJFSI-WDYCEAGBSA-N
• XLogP: 3.48
• TPSA: 85.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.45
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenoxy)acetate?

The IUPAC name of [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenoxy)acetate (CID 25423080) is [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenoxy)acetate.

What is the SMILES notation for [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenoxy)acetate?

The canonical SMILES for [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenoxy)acetate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)COc1ccccc1C#N.

What is the InChIKey of [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenoxy)acetate?

The InChIKey is WQGCFNGITAJFSI-WDYCEAGBSA-N. The full InChI is InChI=1S/C21H27NO5/c1-14(2)17-9-8-15(3)10-19(17)27-21(24)13-26-20(23)12-25-18-7-5-4-6-16(18)11-22/h4-7,14-15,17,19H,8-10,12-13H2,1-3H3/t15-,17+,19-/m0/s1.

What are the key properties of [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenoxy)acetate?

[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenoxy)acetate has a molecular weight of 373.45 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenoxy)acetate is sourced from PubChem (CID 25423080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).