tert-butyl (5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-oxohexanoate

C26H36O5Si — CID 11984446

IUPACtert-butyl (5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-oxohexanoate
SMILESCC(C)(C)OC(=O)CC(=O)C[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H36O5Si/c1-25(2,3)31-24(29)18-20(27)17-21(28)19-30-32(26(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,21,28H,17-19H2,1-6H3/t21-/m0/s1
InChIKeyJNUVGMFPDXXYFF-NRFANRHFSA-N
MW456.66 g/mol
LogP3.61
Rot. Bonds9

About tert-butyl (5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-oxohexanoate

tert-butyl (5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-oxohexanoate (PubChem CID 11984446) has the molecular formula C26H36O5Si and a molecular weight of 456.66 g/mol. Its IUPAC name is tert-butyl (5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-oxohexanoate
PubChem CID11984446
Molecular FormulaC26H36O5Si
Molecular Weight456.66 g/mol
Exact Mass456.23
IUPAC Nametert-butyl (5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-oxohexanoate
SMILESCC(C)(C)OC(=O)CC(=O)C[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H36O5Si/c1-25(2,3)31-24(29)18-20(27)17-21(28)19-30-32(26(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,21,28H,17-19H2,1-6H3/t21-/m0/s1
InChIKeyJNUVGMFPDXXYFF-NRFANRHFSA-N
XLogP3.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.66
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)oxolan-2-one
CID 11406491
[(4R,6R,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7,8-dihydroxyoctan-4-yl] hex-5-enoate
CID 134938019
(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(hydroxymethyl)oxan-2-one
CID 16098125
ethyl (2R,3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 11122835
(3R,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxyoxan-2-one
CID 11440980
tert-butyl (3S)-3-[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-3-hydroxypropanoate
CID 11705189
tert-butyl (3S)-3-[(2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-3-hydroxypropanoate
CID 12184903
methyl (2R)-2-[(4R,5R)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 15755732
2-((2R,4S,6S)-6-(2-((tert-Butyldiphenylsilyl)oxy)ethyl)-4-hydroxytetrahydro-2H-pyran-2-yl)acetic acid
CID 71489705
(4S,6S)-6-(2-((tert-Butyldiphenylsilyl)oxy)ethyl)-4-hydroxytetrahydro-2H-pyran-2-one
CID 71490665
(5S)-5-[(1S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypropyl]oxolan-2-one
CID 71523782
ethyl (2S,3R)-5-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroxypentanoate
CID 71747391

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-oxohexanoate?
The IUPAC name of tert-butyl (5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-oxohexanoate (CID 11984446) is tert-butyl (5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-oxohexanoate.
What is the SMILES notation for tert-butyl (5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-oxohexanoate?
The canonical SMILES for tert-butyl (5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-oxohexanoate is CC(C)(C)OC(=O)CC(=O)C[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-oxohexanoate?
The InChIKey is JNUVGMFPDXXYFF-NRFANRHFSA-N. The full InChI is InChI=1S/C26H36O5Si/c1-25(2,3)31-24(29)18-20(27)17-21(28)19-30-32(26(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,21,28H,17-19H2,1-6H3/t21-/m0/s1.
What are the key properties of tert-butyl (5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-oxohexanoate?
tert-butyl (5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-oxohexanoate has a molecular weight of 456.66 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-oxohexanoate is sourced from PubChem (CID 11984446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).