tributyl-[[4-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,6R)-6-[2-[butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]methyl]-chloro-λ5-phosphane

C52H85ClNO5PSi2 — CID 101110948

IUPACtributyl-[[4-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,6R)-6-[2-[butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]methyl]-chloro-λ5-phosphane
SMILESC=C1C[C@H](C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](c3coc(CP(Cl)(CCCC)(CCCC)CCCC)n3)O2)O[C@@H](CCO[Si](CCCC)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C52H85ClNO5PSi2/c1-11-15-31-60(53,32-16-12-2,33-17-13-3)41-51-54-49(40-55-51)50-39-46(59-61(9,10)52(6,7)8)38-45(58-50)37-44-36-42(5)35-43(57-44)29-30-56-62(34-18-14-4,47-25-21-19-22-26-47)48-27-23-20-24-28-48/h19-28,40,43-46,50H,5,11-18,29-39,41H2,1-4,6-10H3/t43-,44+,45+,46+,50+/m0/s1
InChIKeyOOVBARZLSNUHME-ISVUYWLESA-N
MW926.85 g/mol
LogP14.35
Rot. Bonds25

About tributyl-[[4-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,6R)-6-[2-[butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]methyl]-chloro-λ5-phosphane

tributyl-[[4-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,6R)-6-[2-[butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]methyl]-chloro-λ5-phosphane (PubChem CID 101110948) has the molecular formula C52H85ClNO5PSi2 and a molecular weight of 926.85 g/mol. Its IUPAC name is tributyl-[[4-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,6R)-6-[2-[butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]methyl]-chloro-λ5-phosphane.

Molecular Properties

Compound Nametributyl-[[4-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,6R)-6-[2-[butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]methyl]-chloro-λ5-phosphane
PubChem CID101110948
Molecular FormulaC52H85ClNO5PSi2
Molecular Weight926.85 g/mol
Exact Mass925.54
IUPAC Nametributyl-[[4-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,6R)-6-[2-[butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]methyl]-chloro-λ5-phosphane
SMILESC=C1C[C@H](C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](c3coc(CP(Cl)(CCCC)(CCCC)CCCC)n3)O2)O[C@@H](CCO[Si](CCCC)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C52H85ClNO5PSi2/c1-11-15-31-60(53,32-16-12-2,33-17-13-3)41-51-54-49(40-55-51)50-39-46(59-61(9,10)52(6,7)8)38-45(58-50)37-44-36-42(5)35-43(57-44)29-30-56-62(34-18-14-4,47-25-21-19-22-26-47)48-27-23-20-24-28-48/h19-28,40,43-46,50H,5,11-18,29-39,41H2,1-4,6-10H3/t43-,44+,45+,46+,50+/m0/s1
InChIKeyOOVBARZLSNUHME-ISVUYWLESA-N
XLogP14.35
TPSA62.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.85
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tributyl-[[4-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,6R)-6-[2-[butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]methyl]-chloro-λ5-phosphane with MolForge

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Related Compounds

tributyl-[[4-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]methyl]phosphanium
CID 10866011
2-[(2R,6R)-6-[[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methylsulfonyloxymethyl)-1,3-oxazol-4-yl]oxan-2-yl]methyl]-4-methylideneoxan-2-yl]ethoxyboranylidene-sulfanylidenephosphanium
CID 89384876
tert-butyl-[2-[(6R)-4-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]ethoxy]-diphenylsilane
CID 101170902
ethyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenyloxan-2-yl]acetate
CID 166448975
tert-butyl (4R)-4-[(2R,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[(2R,6R)-6-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 52916326
2-[(2S,6R)-6-[2-[(4-methoxyphenyl)methoxymethyl]-1,3-oxazol-4-yl]-4-methylideneoxan-2-yl]ethyl 2,2-dimethylpropanoate
CID 11123126
(1R,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclopentane-1-carbaldehyde
CID 24854156
2-[(2R,4R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-pentyl-1,3-dioxan-4-yl]-1-phenylethanol
CID 132606730
[(2R,3S,4S,5S,6R)-2-[(E)-1-[2-[[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2,4-dimethoxyoxan-2-yl]methyl]-1,3-oxazol-4-yl]prop-1-en-2-yl]-6-[(E)-3-[4-[(2R,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[[(2R,6R)-4-methylidene-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]prop-2-enyl]-3,5-dimethyloxan-4-yl] 2-dimethoxyphosphorylacetate
CID 177397054
tert-butyl-[[(2S,4S,6R)-4-(methoxymethoxy)-6-phenyloxan-2-yl]methoxy]-dimethylsilane
CID 166448933
3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal
CID 11212760
tert-butyl-[[(2S,4S)-4-pentyloxetan-2-yl]methyl]-diphenylsilane
CID 102506110

Frequently Asked Questions

What is the IUPAC name of tributyl-[[4-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,6R)-6-[2-[butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]methyl]-chloro-λ5-phosphane?
The IUPAC name of tributyl-[[4-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,6R)-6-[2-[butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]methyl]-chloro-λ5-phosphane (CID 101110948) is tributyl-[[4-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,6R)-6-[2-[butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]methyl]-chloro-λ5-phosphane.
What is the SMILES notation for tributyl-[[4-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,6R)-6-[2-[butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]methyl]-chloro-λ5-phosphane?
The canonical SMILES for tributyl-[[4-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,6R)-6-[2-[butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]methyl]-chloro-λ5-phosphane is C=C1C[C@H](C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](c3coc(CP(Cl)(CCCC)(CCCC)CCCC)n3)O2)O[C@@H](CCO[Si](CCCC)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of tributyl-[[4-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,6R)-6-[2-[butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]methyl]-chloro-λ5-phosphane?
The InChIKey is OOVBARZLSNUHME-ISVUYWLESA-N. The full InChI is InChI=1S/C52H85ClNO5PSi2/c1-11-15-31-60(53,32-16-12-2,33-17-13-3)41-51-54-49(40-55-51)50-39-46(59-61(9,10)52(6,7)8)38-45(58-50)37-44-36-42(5)35-43(57-44)29-30-56-62(34-18-14-4,47-25-21-19-22-26-47)48-27-23-20-24-28-48/h19-28,40,43-46,50H,5,11-18,29-39,41H2,1-4,6-10H3/t43-,44+,45+,46+,50+/m0/s1.
What are the key properties of tributyl-[[4-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,6R)-6-[2-[butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]methyl]-chloro-λ5-phosphane?
tributyl-[[4-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,6R)-6-[2-[butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]methyl]-chloro-λ5-phosphane has a molecular weight of 926.85 g/mol, XLogP of 14.35, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[[4-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,6R)-6-[2-[butyl(diphenyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-1,3-oxazol-2-yl]methyl]-chloro-λ5-phosphane is sourced from PubChem (CID 101110948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).