[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate

C20H26Cl2O4 — CID 25361503

About [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate

[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate (PubChem CID 25361503) has the molecular formula C20H26Cl2O4 and a molecular weight of 401.33 g/mol. Its IUPAC name is [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate.

Molecular Properties

• Compound Name: [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
• PubChem CID: 25361503
• Molecular Formula: C20H26Cl2O4
• Molecular Weight: 401.33 g/mol
• Exact Mass: 400.12
• IUPAC Name: [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
• SMILES: CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C20H26Cl2O4/c1-12(2)16-7-4-13(3)8-18(16)26-20(24)11-25-19(23)9-14-5-6-15(21)10-17(14)22/h5-6,10,12-13,16,18H,4,7-9,11H2,1-3H3/t13-,16+,18-/m0/s1
• InChIKey: AJCOJNIDPWQPOB-XCRHUMRWSA-N
• XLogP: 5.08
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.33
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate?

The IUPAC name of [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate (CID 25361503) is [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate.

What is the SMILES notation for [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate?

The canonical SMILES for [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)Cc1ccc(Cl)cc1Cl.

What is the InChIKey of [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate?

The InChIKey is AJCOJNIDPWQPOB-XCRHUMRWSA-N. The full InChI is InChI=1S/C20H26Cl2O4/c1-12(2)16-7-4-13(3)8-18(16)26-20(24)11-25-19(23)9-14-5-6-15(21)10-17(14)22/h5-6,10,12-13,16,18H,4,7-9,11H2,1-3H3/t13-,16+,18-/m0/s1.

What are the key properties of [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate?

[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate has a molecular weight of 401.33 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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-(2,4-dichlorophenyl)acetate is sourced from PubChem (CID 25361503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).