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

C41H73F3O9Si3 — CID 147989192

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

[(1S,2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2S,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-5-oxopentan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 147989192) has the molecular formula C41H73F3O9Si3 and a molecular weight of 851.28 g/mol. Its IUPAC name is [(1S,2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2S,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-5-oxopentan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1S,2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2S,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-5-oxopentan-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 147989192
• Molecular Formula: C41H73F3O9Si3
• Molecular Weight: 851.28 g/mol
• Exact Mass: 850.45
• IUPAC Name: [(1S,2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2S,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-5-oxopentan-3-yl] 2,2,2-trifluoroacetate
• SMILES: COc1ccc(COC[C@H](C)[C@H]2O[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC(=O)C(F)(F)F)[C@@H](C=O)CO[Si](C)(C)C(C)(C)C)cc1
• InChI: InChI=1S/C41H73F3O9Si3/c1-28(24-48-25-29-19-21-31(47-12)22-20-29)34-40(11,52-34)35(53-56(17,18)39(8,9)10)32(27-50-55(15,16)38(5,6)7)33(51-36(46)41(42,43)44)30(23-45)26-49-54(13,14)37(2,3)4/h19-23,28,30,32-35H,24-27H2,1-18H3/t28-,30-,32-,33+,34+,35-,40-/m0/s1
• InChIKey: IUSKQZUPDUGBBI-AFNMCPIUSA-N
• XLogP: 10.34
• TPSA: 102.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.28
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2S,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-5-oxopentan-3-yl] 2,2,2-trifluoroacetate (CID 147989192) is [(1S,2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2S,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-5-oxopentan-3-yl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [(1S,2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2S,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-5-oxopentan-3-yl] 2,2,2-trifluoroacetate is COc1ccc(COC[C@H](C)[C@H]2O[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC(=O)C(F)(F)F)[C@@H](C=O)CO[Si](C)(C)C(C)(C)C)cc1.

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

The InChIKey is IUSKQZUPDUGBBI-AFNMCPIUSA-N. The full InChI is InChI=1S/C41H73F3O9Si3/c1-28(24-48-25-29-19-21-31(47-12)22-20-29)34-40(11,52-34)35(53-56(17,18)39(8,9)10)32(27-50-55(15,16)38(5,6)7)33(51-36(46)41(42,43)44)30(23-45)26-49-54(13,14)37(2,3)4/h19-23,28,30,32-35H,24-27H2,1-18H3/t28-,30-,32-,33+,34+,35-,40-/m0/s1.

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

[(1S,2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2S,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-5-oxopentan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 851.28 g/mol, XLogP of 10.34, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2S,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-5-oxopentan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 147989192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).