[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C27H31NO4 — CID 11880982

About [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 11880982) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 11880982
• Molecular Formula: C27H31NO4
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.23
• IUPAC Name: [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
• SMILES: Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)O[C@@H]4C[C@@H](C)CC[C@@H]4C(C)C)cc3C2=O)c1
• InChI: InChI=1S/C27H31NO4/c1-15(2)20-10-7-17(4)13-24(20)32-27(31)19-9-11-21-22(14-19)26(30)28(25(21)29)23-12-16(3)6-8-18(23)5/h6,8-9,11-12,14-15,17,20,24H,7,10,13H2,1-5H3/t17-,20+,24+/m0/s1
• InChIKey: KJORDJNCXCUSDH-WPSZSDGUSA-N
• XLogP: 5.72
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 11880982) is [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)O[C@@H]4C[C@@H](C)CC[C@@H]4C(C)C)cc3C2=O)c1.

What is the InChIKey of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is KJORDJNCXCUSDH-WPSZSDGUSA-N. The full InChI is InChI=1S/C27H31NO4/c1-15(2)20-10-7-17(4)13-24(20)32-27(31)19-9-11-21-22(14-19)26(30)28(25(21)29)23-12-16(3)6-8-18(23)5/h6,8-9,11-12,14-15,17,20,24H,7,10,13H2,1-5H3/t17-,20+,24+/m0/s1.

What are the key properties of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 11880982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).