[(1S,2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]hex-5-en-3-yl] 2,2,2-trifluoroacetate

C42H75F3O8Si3 — CID 89190689

About [(1S,2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]hex-5-en-3-yl] 2,2,2-trifluoroacetate

[(1S,2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]hex-5-en-3-yl] 2,2,2-trifluoroacetate (PubChem CID 89190689) has the molecular formula C42H75F3O8Si3 and a molecular weight of 849.31 g/mol. Its IUPAC name is [(1S,2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]hex-5-en-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]hex-5-en-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 89190689
• Molecular Formula: C42H75F3O8Si3
• Molecular Weight: 849.31 g/mol
• Exact Mass: 848.47
• IUPAC Name: [(1S,2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]hex-5-en-3-yl] 2,2,2-trifluoroacetate
• SMILES: C=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)C(F)(F)F)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1(C)O[C@@H]1[C@@H](C)COCc1ccc(OC)cc1
• InChI: InChI=1S/C42H75F3O8Si3/c1-20-31(27-49-54(14,15)38(3,4)5)34(51-37(46)42(43,44)45)33(28-50-55(16,17)39(6,7)8)36(53-56(18,19)40(9,10)11)41(12)35(52-41)29(2)25-48-26-30-21-23-32(47-13)24-22-30/h20-24,29,31,33-36H,1,25-28H2,2-19H3/t29-,31-,33-,34+,35+,36-,41?/m0/s1
• InChIKey: NAPYOHBJJHEOSX-SGYJGVNCSA-N
• XLogP: 11.33
• TPSA: 84.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.31
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]hex-5-en-3-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1S,2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]hex-5-en-3-yl] 2,2,2-trifluoroacetate (CID 89190689) is [(1S,2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]hex-5-en-3-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1S,2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]hex-5-en-3-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1S,2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]hex-5-en-3-yl] 2,2,2-trifluoroacetate is C=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)C(F)(F)F)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1(C)O[C@@H]1[C@@H](C)COCc1ccc(OC)cc1.

What is the InChIKey of [(1S,2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]hex-5-en-3-yl] 2,2,2-trifluoroacetate?

The InChIKey is NAPYOHBJJHEOSX-SGYJGVNCSA-N. The full InChI is InChI=1S/C42H75F3O8Si3/c1-20-31(27-49-54(14,15)38(3,4)5)34(51-37(46)42(43,44)45)33(28-50-55(16,17)39(6,7)8)36(53-56(18,19)40(9,10)11)41(12)35(52-41)29(2)25-48-26-30-21-23-32(47-13)24-22-30/h20-24,29,31,33-36H,1,25-28H2,2-19H3/t29-,31-,33-,34+,35+,36-,41?/m0/s1.

What are the key properties of [(1S,2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]hex-5-en-3-yl] 2,2,2-trifluoroacetate?

[(1S,2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]hex-5-en-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 849.31 g/mol, XLogP of 11.33, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]hex-5-en-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 89190689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).