[(2S,3S,4S)-4-benzyl-3-[(4-fluorophenyl)methyl]-5-trimethylsilyloxypentan-2-yl]oxy-trimethylsilane

C25H39FO2Si2 — CID 140827398

IUPAC[(2S,3S,4S)-4-benzyl-3-[(4-fluorophenyl)methyl]-5-trimethylsilyloxypentan-2-yl]oxy-trimethylsilane
SMILESC[C@H](O[Si](C)(C)C)[C@@H](Cc1ccc(F)cc1)[C@@H](CO[Si](C)(C)C)Cc1ccccc1
InChIInChI=1S/C25H39FO2Si2/c1-20(28-30(5,6)7)25(18-22-13-15-24(26)16-14-22)23(19-27-29(2,3)4)17-21-11-9-8-10-12-21/h8-16,20,23,25H,17-19H2,1-7H3/t20-,23+,25+/m0/s1
InChIKeyBAAXHWDWRSCUDF-QUURXOELSA-N
MW446.76 g/mol
LogP6.93
Rot. Bonds11

About [(2S,3S,4S)-4-benzyl-3-[(4-fluorophenyl)methyl]-5-trimethylsilyloxypentan-2-yl]oxy-trimethylsilane

[(2S,3S,4S)-4-benzyl-3-[(4-fluorophenyl)methyl]-5-trimethylsilyloxypentan-2-yl]oxy-trimethylsilane (PubChem CID 140827398) has the molecular formula C25H39FO2Si2 and a molecular weight of 446.76 g/mol. Its IUPAC name is [(2S,3S,4S)-4-benzyl-3-[(4-fluorophenyl)methyl]-5-trimethylsilyloxypentan-2-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(2S,3S,4S)-4-benzyl-3-[(4-fluorophenyl)methyl]-5-trimethylsilyloxypentan-2-yl]oxy-trimethylsilane
PubChem CID140827398
Molecular FormulaC25H39FO2Si2
Molecular Weight446.76 g/mol
Exact Mass446.25
IUPAC Name[(2S,3S,4S)-4-benzyl-3-[(4-fluorophenyl)methyl]-5-trimethylsilyloxypentan-2-yl]oxy-trimethylsilane
SMILESC[C@H](O[Si](C)(C)C)[C@@H](Cc1ccc(F)cc1)[C@@H](CO[Si](C)(C)C)Cc1ccccc1
InChIInChI=1S/C25H39FO2Si2/c1-20(28-30(5,6)7)25(18-22-13-15-24(26)16-14-22)23(19-27-29(2,3)4)17-21-11-9-8-10-12-21/h8-16,20,23,25H,17-19H2,1-7H3/t20-,23+,25+/m0/s1
InChIKeyBAAXHWDWRSCUDF-QUURXOELSA-N
XLogP6.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.76
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-4-benzyl-3-[(4-fluorophenyl)methyl]-5-trimethylsilyloxypentan-2-yl]oxy-trimethylsilane?
The IUPAC name of [(2S,3S,4S)-4-benzyl-3-[(4-fluorophenyl)methyl]-5-trimethylsilyloxypentan-2-yl]oxy-trimethylsilane (CID 140827398) is [(2S,3S,4S)-4-benzyl-3-[(4-fluorophenyl)methyl]-5-trimethylsilyloxypentan-2-yl]oxy-trimethylsilane.
What is the SMILES notation for [(2S,3S,4S)-4-benzyl-3-[(4-fluorophenyl)methyl]-5-trimethylsilyloxypentan-2-yl]oxy-trimethylsilane?
The canonical SMILES for [(2S,3S,4S)-4-benzyl-3-[(4-fluorophenyl)methyl]-5-trimethylsilyloxypentan-2-yl]oxy-trimethylsilane is C[C@H](O[Si](C)(C)C)[C@@H](Cc1ccc(F)cc1)[C@@H](CO[Si](C)(C)C)Cc1ccccc1.
What is the InChIKey of [(2S,3S,4S)-4-benzyl-3-[(4-fluorophenyl)methyl]-5-trimethylsilyloxypentan-2-yl]oxy-trimethylsilane?
The InChIKey is BAAXHWDWRSCUDF-QUURXOELSA-N. The full InChI is InChI=1S/C25H39FO2Si2/c1-20(28-30(5,6)7)25(18-22-13-15-24(26)16-14-22)23(19-27-29(2,3)4)17-21-11-9-8-10-12-21/h8-16,20,23,25H,17-19H2,1-7H3/t20-,23+,25+/m0/s1.
What are the key properties of [(2S,3S,4S)-4-benzyl-3-[(4-fluorophenyl)methyl]-5-trimethylsilyloxypentan-2-yl]oxy-trimethylsilane?
[(2S,3S,4S)-4-benzyl-3-[(4-fluorophenyl)methyl]-5-trimethylsilyloxypentan-2-yl]oxy-trimethylsilane has a molecular weight of 446.76 g/mol, XLogP of 6.93, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-4-benzyl-3-[(4-fluorophenyl)methyl]-5-trimethylsilyloxypentan-2-yl]oxy-trimethylsilane is sourced from PubChem (CID 140827398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).