ethyl (3R)-4-[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate

C52H84O7Si3 — CID 57327151

IUPACethyl (3R)-4-[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate
SMILESCCOC(=O)C[C@@H](C[C@@H]1O[C@H](C[C@H](CCOCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C52H84O7Si3/c1-15-55-49(53)39-44(57-61(16-2,17-3)18-4)38-47-52(11,12)48(59-60(13,14)50(5,6)7)37-43(56-47)36-42(34-35-54-40-41-28-22-19-23-29-41)58-62(51(8,9)10,45-30-24-20-25-31-45)46-32-26-21-27-33-46/h19-33,42-44,47-48H,15-18,34-40H2,1-14H3/t42-,43+,44+,47-,48-/m0/s1
InChIKeyWSANJHIYAZLRNT-LMSLZWIZSA-N
MW905.49 g/mol
LogP12.24
Rot. Bonds23

About ethyl (3R)-4-[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate

ethyl (3R)-4-[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate (PubChem CID 57327151) has the molecular formula C52H84O7Si3 and a molecular weight of 905.49 g/mol. Its IUPAC name is ethyl (3R)-4-[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate.

Molecular Properties

Compound Nameethyl (3R)-4-[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate
PubChem CID57327151
Molecular FormulaC52H84O7Si3
Molecular Weight905.49 g/mol
Exact Mass904.55
IUPAC Nameethyl (3R)-4-[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate
SMILESCCOC(=O)C[C@@H](C[C@@H]1O[C@H](C[C@H](CCOCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C52H84O7Si3/c1-15-55-49(53)39-44(57-61(16-2,17-3)18-4)38-47-52(11,12)48(59-60(13,14)50(5,6)7)37-43(56-47)36-42(34-35-54-40-41-28-22-19-23-29-41)58-62(51(8,9)10,45-30-24-20-25-31-45)46-32-26-21-27-33-46/h19-33,42-44,47-48H,15-18,34-40H2,1-14H3/t42-,43+,44+,47-,48-/m0/s1
InChIKeyWSANJHIYAZLRNT-LMSLZWIZSA-N
XLogP12.24
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.49
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3R)-4-[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate?
The IUPAC name of ethyl (3R)-4-[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate (CID 57327151) is ethyl (3R)-4-[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate.
What is the SMILES notation for ethyl (3R)-4-[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate?
The canonical SMILES for ethyl (3R)-4-[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate is CCOC(=O)C[C@@H](C[C@@H]1O[C@H](C[C@H](CCOCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C)O[Si](CC)(CC)CC.
What is the InChIKey of ethyl (3R)-4-[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate?
The InChIKey is WSANJHIYAZLRNT-LMSLZWIZSA-N. The full InChI is InChI=1S/C52H84O7Si3/c1-15-55-49(53)39-44(57-61(16-2,17-3)18-4)38-47-52(11,12)48(59-60(13,14)50(5,6)7)37-43(56-47)36-42(34-35-54-40-41-28-22-19-23-29-41)58-62(51(8,9)10,45-30-24-20-25-31-45)46-32-26-21-27-33-46/h19-33,42-44,47-48H,15-18,34-40H2,1-14H3/t42-,43+,44+,47-,48-/m0/s1.
What are the key properties of ethyl (3R)-4-[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate?
ethyl (3R)-4-[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate has a molecular weight of 905.49 g/mol, XLogP of 12.24, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-[(2S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-triethylsilyloxybutanoate is sourced from PubChem (CID 57327151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).