tert-butyl (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopentanoate

C21H44O5Si2 — CID 10812661

IUPACtert-butyl (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O5Si2/c1-19(2,3)24-18(23)14-16(25-27(10,11)20(4,5)6)17(15-22)26-28(12,13)21(7,8)9/h15-17H,14H2,1-13H3/t16-,17-/m1/s1
InChIKeyMFQBVIYSRWKGOX-IAGOWNOFSA-N
MW432.75 g/mol
LogP5.70
Rot. Bonds8

About tert-butyl (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopentanoate

tert-butyl (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopentanoate (PubChem CID 10812661) has the molecular formula C21H44O5Si2 and a molecular weight of 432.75 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopentanoate
PubChem CID10812661
Molecular FormulaC21H44O5Si2
Molecular Weight432.75 g/mol
Exact Mass432.27
IUPAC Nametert-butyl (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O5Si2/c1-19(2,3)24-18(23)14-16(25-27(10,11)20(4,5)6)17(15-22)26-28(12,13)21(7,8)9/h15-17H,14H2,1-13H3/t16-,17-/m1/s1
InChIKeyMFQBVIYSRWKGOX-IAGOWNOFSA-N
XLogP5.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.75
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Ethyl 1,3-bis(trimethylsilyl) 2-((trimethylsilyl)oxy)propane-1,2,3-tricarboxylate
CID 553684
(3S,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-one
CID 134849102
2-Deoxy-threo-pentaric acid, TMS
CID 523333
3-Deoxy-2-C-hydroxymethyl-erythro-pentaric acid, TMS
CID 523352
3-O-Methylarabinaric acid, TMS
CID 523372
Arabinaric acid, (5TMS)-
CID 523386
Ribaric acid, TMS
CID 523409
2-Deoxy-erythro-pentaric acid, TMS
CID 91746733
3-Deoxy-2-C-hydroxymethyl-threo-pentaric acid, TMS
CID 91746737
Pentanedioic acid, 2,3-bis[(trimethylsilyl)oxy]-, bis(trimethylsilyl) ester, (R*,S*)-
CID 553137
Arabinaric acid, 2,3,4-tris-O-(trimethylsilyl)-, bis(trimethylsilyl) ester
CID 553732
3,4-Bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-one
CID 13843268

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopentanoate?
The IUPAC name of tert-butyl (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopentanoate (CID 10812661) is tert-butyl (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopentanoate?
The canonical SMILES for tert-butyl (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopentanoate is CC(C)(C)OC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopentanoate?
The InChIKey is MFQBVIYSRWKGOX-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H44O5Si2/c1-19(2,3)24-18(23)14-16(25-27(10,11)20(4,5)6)17(15-22)26-28(12,13)21(7,8)9/h15-17H,14H2,1-13H3/t16-,17-/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopentanoate?
tert-butyl (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopentanoate has a molecular weight of 432.75 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxopentanoate is sourced from PubChem (CID 10812661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).