2-[4-[2-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate

C27H47NO6S — CID 67411919

About 2-[4-[2-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate

2-[4-[2-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate (PubChem CID 67411919) has the molecular formula C27H47NO6S and a molecular weight of 513.74 g/mol. Its IUPAC name is 2-[4-[2-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate
• PubChem CID: 67411919
• Molecular Formula: C27H47NO6S
• Molecular Weight: 513.74 g/mol
• Exact Mass: 513.31
• IUPAC Name: 2-[4-[2-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate
• SMILES: CCCCC[C@@H](O)/C=C/[C@H]1CCC(=O)N1CCSCCCC(=O)OCCOC(=O)C(C)(CC)CC
• InChI: InChI=1S/C27H47NO6S/c1-5-8-9-11-23(29)15-13-22-14-16-24(30)28(22)17-21-35-20-10-12-25(31)33-18-19-34-26(32)27(4,6-2)7-3/h13,15,22-23,29H,5-12,14,16-21H2,1-4H3/b15-13+/t22-,23+/m0/s1
• InChIKey: XTYXUKTYVKNGIN-OAJATRTFSA-N
• XLogP: 4.90
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.74
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate?

The IUPAC name of 2-[4-[2-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate (CID 67411919) is 2-[4-[2-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate.

What is the SMILES notation for 2-[4-[2-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate?

The canonical SMILES for 2-[4-[2-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate is CCCCC[C@@H](O)/C=C/[C@H]1CCC(=O)N1CCSCCCC(=O)OCCOC(=O)C(C)(CC)CC.

What is the InChIKey of 2-[4-[2-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate?

The InChIKey is XTYXUKTYVKNGIN-OAJATRTFSA-N. The full InChI is InChI=1S/C27H47NO6S/c1-5-8-9-11-23(29)15-13-22-14-16-24(30)28(22)17-21-35-20-10-12-25(31)33-18-19-34-26(32)27(4,6-2)7-3/h13,15,22-23,29H,5-12,14,16-21H2,1-4H3/b15-13+/t22-,23+/m0/s1.

What are the key properties of 2-[4-[2-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate?

2-[4-[2-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate has a molecular weight of 513.74 g/mol, XLogP of 4.90, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoyloxy]ethyl 2-ethyl-2-methylbutanoate is sourced from PubChem (CID 67411919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).