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

C26H35NO3Si — CID 11048409

IUPAC[(2R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(cyanomethyl)-4-methylpentyl] acetate
SMILESCC(=O)OC[C@@H](CC#N)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H35NO3Si/c1-21(18-23(16-17-27)20-29-22(2)28)19-30-31(26(3,4)5,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-15,21,23H,16,18-20H2,1-5H3/t21-,23+/m1/s1
InChIKeyQIFWNRNMHKYBBR-GGAORHGYSA-N
MW437.66 g/mol
LogP4.68
Rot. Bonds10

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

[(2R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(cyanomethyl)-4-methylpentyl] acetate (PubChem CID 11048409) has the molecular formula C26H35NO3Si and a molecular weight of 437.66 g/mol. Its IUPAC name is [(2R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(cyanomethyl)-4-methylpentyl] acetate.

Molecular Properties

Compound Name[(2R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(cyanomethyl)-4-methylpentyl] acetate
PubChem CID11048409
Molecular FormulaC26H35NO3Si
Molecular Weight437.66 g/mol
Exact Mass437.24
IUPAC Name[(2R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(cyanomethyl)-4-methylpentyl] acetate
SMILESCC(=O)OC[C@@H](CC#N)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H35NO3Si/c1-21(18-23(16-17-27)20-29-22(2)28)19-30-31(26(3,4)5,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-15,21,23H,16,18-20H2,1-5H3/t21-,23+/m1/s1
InChIKeyQIFWNRNMHKYBBR-GGAORHGYSA-N
XLogP4.68
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.66
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanenitrile
CID 78163046
methyl (2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-methylpentanoate
CID 11553115
methyl (2S,4R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptanoate
CID 102512037
(2R,4S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptan-1-ol
CID 132558516
(E,6R,8R)-9-[tert-butyl(diphenyl)silyl]oxy-6,8-dimethylnon-3-en-2-one
CID 71608924
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-1-ol
CID 11771817
(3S,5R)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexan-1-ol
CID 14704794
(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-1-en-1-one
CID 87903767
[(2S,3S,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethyloctan-2-yl] acetate
CID 10789919
tert-butyl-[(2R,4R,6R,8S,10S,12S,14S)-15-(methoxymethoxy)-2,4,6,8,10,12,14-heptamethylpentadecoxy]-diphenylsilane
CID 134846014
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylbutanenitrile
CID 135070685
[(E,5S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxyhept-2-enyl] acetate
CID 102309338

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(cyanomethyl)-4-methylpentyl] acetate?
The IUPAC name of [(2R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(cyanomethyl)-4-methylpentyl] acetate (CID 11048409) is [(2R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(cyanomethyl)-4-methylpentyl] acetate.
What is the SMILES notation for [(2R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(cyanomethyl)-4-methylpentyl] acetate?
The canonical SMILES for [(2R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(cyanomethyl)-4-methylpentyl] acetate is CC(=O)OC[C@@H](CC#N)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(cyanomethyl)-4-methylpentyl] acetate?
The InChIKey is QIFWNRNMHKYBBR-GGAORHGYSA-N. The full InChI is InChI=1S/C26H35NO3Si/c1-21(18-23(16-17-27)20-29-22(2)28)19-30-31(26(3,4)5,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-15,21,23H,16,18-20H2,1-5H3/t21-,23+/m1/s1.
What are the key properties of [(2R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(cyanomethyl)-4-methylpentyl] acetate?
[(2R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(cyanomethyl)-4-methylpentyl] acetate has a molecular weight of 437.66 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-(cyanomethyl)-4-methylpentyl] acetate is sourced from PubChem (CID 11048409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).