(4S)-2-benzyl-4-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,7-dioxohept-1-enyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylic acid

C27H41NO6SSi — CID 67915670

About (4S)-2-benzyl-4-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,7-dioxohept-1-enyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylic acid

(4S)-2-benzyl-4-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,7-dioxohept-1-enyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylic acid (PubChem CID 67915670) has the molecular formula C27H41NO6SSi and a molecular weight of 535.78 g/mol. Its IUPAC name is (4S)-2-benzyl-4-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,7-dioxohept-1-enyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-2-benzyl-4-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,7-dioxohept-1-enyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylic acid
• PubChem CID: 67915670
• Molecular Formula: C27H41NO6SSi
• Molecular Weight: 535.78 g/mol
• Exact Mass: 535.24
• IUPAC Name: (4S)-2-benzyl-4-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,7-dioxohept-1-enyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylic acid
• SMILES: COC(=O)C[C@@H](CC(=O)/C=C/[C@@H]1N(C(=O)O)C(Cc2ccccc2)SC1(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H41NO6SSi/c1-26(2,3)36(7,8)34-21(18-24(30)33-6)17-20(29)14-15-22-27(4,5)35-23(28(22)25(31)32)16-19-12-10-9-11-13-19/h9-15,21-23H,16-18H2,1-8H3,(H,31,32)/b15-14+/t21-,22+,23?/m1/s1
• InChIKey: NVPLGLRWSWQAIZ-LTBXWUGTSA-N
• XLogP: 5.90
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.78
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-2-benzyl-4-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,7-dioxohept-1-enyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylic acid?

The IUPAC name of (4S)-2-benzyl-4-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,7-dioxohept-1-enyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylic acid (CID 67915670) is (4S)-2-benzyl-4-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,7-dioxohept-1-enyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylic acid.

What is the SMILES notation for (4S)-2-benzyl-4-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,7-dioxohept-1-enyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylic acid?

The canonical SMILES for (4S)-2-benzyl-4-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,7-dioxohept-1-enyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylic acid is COC(=O)C[C@@H](CC(=O)/C=C/[C@@H]1N(C(=O)O)C(Cc2ccccc2)SC1(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4S)-2-benzyl-4-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,7-dioxohept-1-enyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylic acid?

The InChIKey is NVPLGLRWSWQAIZ-LTBXWUGTSA-N. The full InChI is InChI=1S/C27H41NO6SSi/c1-26(2,3)36(7,8)34-21(18-24(30)33-6)17-20(29)14-15-22-27(4,5)35-23(28(22)25(31)32)16-19-12-10-9-11-13-19/h9-15,21-23H,16-18H2,1-8H3,(H,31,32)/b15-14+/t21-,22+,23?/m1/s1.

What are the key properties of (4S)-2-benzyl-4-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,7-dioxohept-1-enyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylic acid?

(4S)-2-benzyl-4-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,7-dioxohept-1-enyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylic acid has a molecular weight of 535.78 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-benzyl-4-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-3,7-dioxohept-1-enyl]-5,5-dimethyl-1,3-thiazolidine-3-carboxylic acid is sourced from PubChem (CID 67915670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).