[(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate

C33H56BrNO5SSi — CID 72723113

About [(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate

[(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate (PubChem CID 72723113) has the molecular formula C33H56BrNO5SSi and a molecular weight of 686.87 g/mol. Its IUPAC name is [(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate.

Molecular Properties

• Compound Name: [(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate
• PubChem CID: 72723113
• Molecular Formula: C33H56BrNO5SSi
• Molecular Weight: 686.87 g/mol
• Exact Mass: 685.28
• IUPAC Name: [(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate
• SMILES: C/C(=C/C[C@H](OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C(C)Br)/C(C)=C/c1csc(C)n1)CCC[C@H](C)CO
• InChI: InChI=1S/C33H56BrNO5SSi/c1-22(14-13-15-23(2)20-36)16-17-28(24(3)18-27-21-41-26(5)35-27)39-30(37)19-29(33(9,10)31(38)25(4)34)40-42(11,12)32(6,7)8/h16,18,21,23,25,28-29,36H,13-15,17,19-20H2,1-12H3/b22-16-,24-18+/t23-,25?,28-,29-/m0/s1
• InChIKey: FOMSWAAUXIAFDS-VWQDARGESA-N
• XLogP: 9.06
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.87
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate?

The IUPAC name of [(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate (CID 72723113) is [(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate.

What is the SMILES notation for [(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate?

The canonical SMILES for [(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate is C/C(=C/C[C@H](OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C(C)Br)/C(C)=C/c1csc(C)n1)CCC[C@H](C)CO.

What is the InChIKey of [(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate?

The InChIKey is FOMSWAAUXIAFDS-VWQDARGESA-N. The full InChI is InChI=1S/C33H56BrNO5SSi/c1-22(14-13-15-23(2)20-36)16-17-28(24(3)18-27-21-41-26(5)35-27)39-30(37)19-29(33(9,10)31(38)25(4)34)40-42(11,12)32(6,7)8/h16,18,21,23,25,28-29,36H,13-15,17,19-20H2,1-12H3/b22-16-,24-18+/t23-,25?,28-,29-/m0/s1.

What are the key properties of [(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate?

[(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate has a molecular weight of 686.87 g/mol, XLogP of 9.06, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate is sourced from PubChem (CID 72723113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).