2-cyclohexyl-8-[(E)-2-[4-[(2R)-2-(2-hydroxyethoxymethyl)-5-oxopyrrolidin-1-yl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C30H42N4O6S — CID 66817456

About 2-cyclohexyl-8-[(E)-2-[4-[(2R)-2-(2-hydroxyethoxymethyl)-5-oxopyrrolidin-1-yl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-cyclohexyl-8-[(E)-2-[4-[(2R)-2-(2-hydroxyethoxymethyl)-5-oxopyrrolidin-1-yl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66817456) has the molecular formula C30H42N4O6S and a molecular weight of 586.76 g/mol. Its IUPAC name is 2-cyclohexyl-8-[(E)-2-[4-[(2R)-2-(2-hydroxyethoxymethyl)-5-oxopyrrolidin-1-yl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 2-cyclohexyl-8-[(E)-2-[4-[(2R)-2-(2-hydroxyethoxymethyl)-5-oxopyrrolidin-1-yl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 66817456
• Molecular Formula: C30H42N4O6S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.28
• IUPAC Name: 2-cyclohexyl-8-[(E)-2-[4-[(2R)-2-(2-hydroxyethoxymethyl)-5-oxopyrrolidin-1-yl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1cc(N2C(=O)CC[C@@H]2COCCO)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O
• InChI: InChI=1S/C30H42N4O6S/c1-21-18-25(34-24(8-9-27(34)36)20-40-16-15-35)19-22(2)26(21)10-17-41(38,39)33-13-11-30(12-14-33)29(37)31-28(32-30)23-6-4-3-5-7-23/h10,17-19,23-24,35H,3-9,11-16,20H2,1-2H3,(H,31,32,37)/b17-10+/t24-/m1/s1
• InChIKey: UWADVCCNUUFKQA-AFAPPVNZSA-N
• XLogP: 3.05
• TPSA: 128.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-8-[(E)-2-[4-[(2R)-2-(2-hydroxyethoxymethyl)-5-oxopyrrolidin-1-yl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 2-cyclohexyl-8-[(E)-2-[4-[(2R)-2-(2-hydroxyethoxymethyl)-5-oxopyrrolidin-1-yl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66817456) is 2-cyclohexyl-8-[(E)-2-[4-[(2R)-2-(2-hydroxyethoxymethyl)-5-oxopyrrolidin-1-yl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 2-cyclohexyl-8-[(E)-2-[4-[(2R)-2-(2-hydroxyethoxymethyl)-5-oxopyrrolidin-1-yl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 2-cyclohexyl-8-[(E)-2-[4-[(2R)-2-(2-hydroxyethoxymethyl)-5-oxopyrrolidin-1-yl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(N2C(=O)CC[C@@H]2COCCO)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O.

What is the InChIKey of 2-cyclohexyl-8-[(E)-2-[4-[(2R)-2-(2-hydroxyethoxymethyl)-5-oxopyrrolidin-1-yl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is UWADVCCNUUFKQA-AFAPPVNZSA-N. The full InChI is InChI=1S/C30H42N4O6S/c1-21-18-25(34-24(8-9-27(34)36)20-40-16-15-35)19-22(2)26(21)10-17-41(38,39)33-13-11-30(12-14-33)29(37)31-28(32-30)23-6-4-3-5-7-23/h10,17-19,23-24,35H,3-9,11-16,20H2,1-2H3,(H,31,32,37)/b17-10+/t24-/m1/s1.

What are the key properties of 2-cyclohexyl-8-[(E)-2-[4-[(2R)-2-(2-hydroxyethoxymethyl)-5-oxopyrrolidin-1-yl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

2-cyclohexyl-8-[(E)-2-[4-[(2R)-2-(2-hydroxyethoxymethyl)-5-oxopyrrolidin-1-yl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 586.76 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-8-[(E)-2-[4-[(2R)-2-(2-hydroxyethoxymethyl)-5-oxopyrrolidin-1-yl]-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66817456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).