tert-butyl-dimethyl-[3-[(2R)-3-[4-[[(2R)-oxiran-2-yl]methoxymethyl]triazol-1-yl]-2-phenylmethoxypropoxy]prop-1-ynyl]silane

C25H37N3O4Si — CID 91827328

IUPACtert-butyl-dimethyl-[3-[(2R)-3-[4-[[(2R)-oxiran-2-yl]methoxymethyl]triazol-1-yl]-2-phenylmethoxypropoxy]prop-1-ynyl]silane
SMILESCC(C)(C)[Si](C)(C)C#CCOC[C@@H](Cn1cc(COC[C@H]2CO2)nn1)OCc1ccccc1
InChIInChI=1S/C25H37N3O4Si/c1-25(2,3)33(4,5)13-9-12-29-18-23(31-16-21-10-7-6-8-11-21)15-28-14-22(26-27-28)17-30-19-24-20-32-24/h6-8,10-11,14,23-24H,12,15-20H2,1-5H3/t23-,24+/m1/s1
InChIKeyYBTJGAIOBKJNDI-RPWUZVMVSA-N
MW471.67 g/mol
LogP3.85
Rot. Bonds12

About tert-butyl-dimethyl-[3-[(2R)-3-[4-[[(2R)-oxiran-2-yl]methoxymethyl]triazol-1-yl]-2-phenylmethoxypropoxy]prop-1-ynyl]silane

tert-butyl-dimethyl-[3-[(2R)-3-[4-[[(2R)-oxiran-2-yl]methoxymethyl]triazol-1-yl]-2-phenylmethoxypropoxy]prop-1-ynyl]silane (PubChem CID 91827328) has the molecular formula C25H37N3O4Si and a molecular weight of 471.67 g/mol. Its IUPAC name is tert-butyl-dimethyl-[3-[(2R)-3-[4-[[(2R)-oxiran-2-yl]methoxymethyl]triazol-1-yl]-2-phenylmethoxypropoxy]prop-1-ynyl]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[3-[(2R)-3-[4-[[(2R)-oxiran-2-yl]methoxymethyl]triazol-1-yl]-2-phenylmethoxypropoxy]prop-1-ynyl]silane
PubChem CID91827328
Molecular FormulaC25H37N3O4Si
Molecular Weight471.67 g/mol
Exact Mass471.26
IUPAC Nametert-butyl-dimethyl-[3-[(2R)-3-[4-[[(2R)-oxiran-2-yl]methoxymethyl]triazol-1-yl]-2-phenylmethoxypropoxy]prop-1-ynyl]silane
SMILESCC(C)(C)[Si](C)(C)C#CCOC[C@@H](Cn1cc(COC[C@H]2CO2)nn1)OCc1ccccc1
InChIInChI=1S/C25H37N3O4Si/c1-25(2,3)33(4,5)13-9-12-29-18-23(31-16-21-10-7-6-8-11-21)15-28-14-22(26-27-28)17-30-19-24-20-32-24/h6-8,10-11,14,23-24H,12,15-20H2,1-5H3/t23-,24+/m1/s1
InChIKeyYBTJGAIOBKJNDI-RPWUZVMVSA-N
XLogP3.85
TPSA70.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 53.85
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[3-[(2R)-3-[4-[[(2R)-oxiran-2-yl]methoxymethyl]triazol-1-yl]-2-phenylmethoxypropoxy]prop-1-ynyl]silane?
The IUPAC name of tert-butyl-dimethyl-[3-[(2R)-3-[4-[[(2R)-oxiran-2-yl]methoxymethyl]triazol-1-yl]-2-phenylmethoxypropoxy]prop-1-ynyl]silane (CID 91827328) is tert-butyl-dimethyl-[3-[(2R)-3-[4-[[(2R)-oxiran-2-yl]methoxymethyl]triazol-1-yl]-2-phenylmethoxypropoxy]prop-1-ynyl]silane.
What is the SMILES notation for tert-butyl-dimethyl-[3-[(2R)-3-[4-[[(2R)-oxiran-2-yl]methoxymethyl]triazol-1-yl]-2-phenylmethoxypropoxy]prop-1-ynyl]silane?
The canonical SMILES for tert-butyl-dimethyl-[3-[(2R)-3-[4-[[(2R)-oxiran-2-yl]methoxymethyl]triazol-1-yl]-2-phenylmethoxypropoxy]prop-1-ynyl]silane is CC(C)(C)[Si](C)(C)C#CCOC[C@@H](Cn1cc(COC[C@H]2CO2)nn1)OCc1ccccc1.
What is the InChIKey of tert-butyl-dimethyl-[3-[(2R)-3-[4-[[(2R)-oxiran-2-yl]methoxymethyl]triazol-1-yl]-2-phenylmethoxypropoxy]prop-1-ynyl]silane?
The InChIKey is YBTJGAIOBKJNDI-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H37N3O4Si/c1-25(2,3)33(4,5)13-9-12-29-18-23(31-16-21-10-7-6-8-11-21)15-28-14-22(26-27-28)17-30-19-24-20-32-24/h6-8,10-11,14,23-24H,12,15-20H2,1-5H3/t23-,24+/m1/s1.
What are the key properties of tert-butyl-dimethyl-[3-[(2R)-3-[4-[[(2R)-oxiran-2-yl]methoxymethyl]triazol-1-yl]-2-phenylmethoxypropoxy]prop-1-ynyl]silane?
tert-butyl-dimethyl-[3-[(2R)-3-[4-[[(2R)-oxiran-2-yl]methoxymethyl]triazol-1-yl]-2-phenylmethoxypropoxy]prop-1-ynyl]silane has a molecular weight of 471.67 g/mol, XLogP of 3.85, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[3-[(2R)-3-[4-[[(2R)-oxiran-2-yl]methoxymethyl]triazol-1-yl]-2-phenylmethoxypropoxy]prop-1-ynyl]silane is sourced from PubChem (CID 91827328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).