[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

C26H29NO4S — CID 51671579

About [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 51671579) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

• Compound Name: [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
• PubChem CID: 51671579
• Molecular Formula: C26H29NO4S
• Molecular Weight: 451.59 g/mol
• Exact Mass: 451.18
• IUPAC Name: [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
• SMILES: CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N
• InChI: InChI=1S/C26H29NO4S/c1-17(2)20-13-12-18(3)14-22(20)31-25(28)16-30-26(29)21-9-5-7-11-24(21)32-23-10-6-4-8-19(23)15-27/h4-11,17-18,20,22H,12-14,16H2,1-3H3/t18-,20-,22-/m1/s1
• InChIKey: CPMATKLNUCDMGV-SYYKKAFVSA-N
• XLogP: 5.87
• TPSA: 76.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.59
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 51671579) is [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.

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

The canonical SMILES for [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N.

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

The InChIKey is CPMATKLNUCDMGV-SYYKKAFVSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-17(2)20-13-12-18(3)14-22(20)31-25(28)16-30-26(29)21-9-5-7-11-24(21)32-23-10-6-4-8-19(23)15-27/h4-11,17-18,20,22H,12-14,16H2,1-3H3/t18-,20-,22-/m1/s1.

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

[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 451.59 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 51671579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).