[(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] acetate

C25H36O3Si — CID 74982234

IUPAC[(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] acetate
SMILESCC(=O)OC[C@@H](C)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H36O3Si/c1-20(18-27-22(3)26)17-21(2)19-28-29(25(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,20-21H,17-19H2,1-6H3/t20-,21+/m0/s1
InChIKeyNBNJBTGOTUWUQY-LEWJYISDSA-N
MW412.65 g/mol
LogP4.79
Rot. Bonds9

About [(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] acetate

[(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] acetate (PubChem CID 74982234) has the molecular formula C25H36O3Si and a molecular weight of 412.65 g/mol. Its IUPAC name is [(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] acetate.

Molecular Properties

Compound Name[(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] acetate
PubChem CID74982234
Molecular FormulaC25H36O3Si
Molecular Weight412.65 g/mol
Exact Mass412.24
IUPAC Name[(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] acetate
SMILESCC(=O)OC[C@@H](C)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H36O3Si/c1-20(18-27-22(3)26)17-21(2)19-28-29(25(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,20-21H,17-19H2,1-6H3/t20-,21+/m0/s1
InChIKeyNBNJBTGOTUWUQY-LEWJYISDSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.65
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] acetate?
The IUPAC name of [(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] acetate (CID 74982234) is [(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] acetate.
What is the SMILES notation for [(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] acetate?
The canonical SMILES for [(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] acetate is CC(=O)OC[C@@H](C)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] acetate?
The InChIKey is NBNJBTGOTUWUQY-LEWJYISDSA-N. The full InChI is InChI=1S/C25H36O3Si/c1-20(18-27-22(3)26)17-21(2)19-28-29(25(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,20-21H,17-19H2,1-6H3/t20-,21+/m0/s1.
What are the key properties of [(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] acetate?
[(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] acetate has a molecular weight of 412.65 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentyl] acetate is sourced from PubChem (CID 74982234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).