2-[(2S,3R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methyloxolan-2-yl]ethyl 2,2-dimethylpropanoate

C20H38O5Si — CID 66552830

IUPAC2-[(2S,3R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methyloxolan-2-yl]ethyl 2,2-dimethylpropanoate
SMILESC[C@@H]1C[C@H]([C@@H](C=O)O[Si](C)(C)C(C)(C)C)O[C@H]1CCOC(=O)C(C)(C)C
InChIInChI=1S/C20H38O5Si/c1-14-12-16(17(13-21)25-26(8,9)20(5,6)7)24-15(14)10-11-23-18(22)19(2,3)4/h13-17H,10-12H2,1-9H3/t14-,15+,16-,17-/m1/s1
InChIKeyITUPAZLIXIEDPG-YYIAUSFCSA-N
MW386.61 g/mol
LogP4.35
Rot. Bonds7

About 2-[(2S,3R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methyloxolan-2-yl]ethyl 2,2-dimethylpropanoate

2-[(2S,3R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methyloxolan-2-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 66552830) has the molecular formula C20H38O5Si and a molecular weight of 386.61 g/mol. Its IUPAC name is 2-[(2S,3R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methyloxolan-2-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(2S,3R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methyloxolan-2-yl]ethyl 2,2-dimethylpropanoate
PubChem CID66552830
Molecular FormulaC20H38O5Si
Molecular Weight386.61 g/mol
Exact Mass386.25
IUPAC Name2-[(2S,3R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methyloxolan-2-yl]ethyl 2,2-dimethylpropanoate
SMILESC[C@@H]1C[C@H]([C@@H](C=O)O[Si](C)(C)C(C)(C)C)O[C@H]1CCOC(=O)C(C)(C)C
InChIInChI=1S/C20H38O5Si/c1-14-12-16(17(13-21)25-26(8,9)20(5,6)7)24-15(14)10-11-23-18(22)19(2,3)4/h13-17H,10-12H2,1-9H3/t14-,15+,16-,17-/m1/s1
InChIKeyITUPAZLIXIEDPG-YYIAUSFCSA-N
XLogP4.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.61
LogP ≤ 54.35
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

[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate
CID 10620340
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R)-5-oxooxolan-2-yl]-2-triethylsilyloxypropanal
CID 11784419
2,3-Bis(trimethylsilyloxy)-4-methyloctanoic acid methyl ester
CID 129717592
2-[tert-butyl(dimethyl)silyl]oxy-2-[(5R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxolan-2-yl]acetaldehyde
CID 135024173
(2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(2R)-5-oxooxolan-2-yl]propanal
CID 10621168
[(3R,4S,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethoxy-4,8-dimethyl-9-oxononyl] 2,2-dimethylpropanoate
CID 10766407
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-5-oxooxolan-2-yl]-2-triethylsilyloxypropanal
CID 10905511
ethyl (4R,5S)-2,2-dimethyl-5-[(2S,4S)-2-methyl-4-tri(propan-2-yl)silyloxypentyl]-1,3-dioxolane-4-carboxylate
CID 11080520
(3S,4S,5S)-3-butyl-5-methyl-4-tri(propan-2-yl)silyloxyoxolan-2-one
CID 11255940
(2S)-2-[(2R,4R,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyloxolan-2-yl]-2-triethylsilyloxyacetaldehyde
CID 11304605
ethyl 2-[(2S,3R,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-3-methyloxolan-2-yl]acetate
CID 25107812
ethyl (2S)-2-[(2R,3R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]-2-hydroxyacetate
CID 44513304

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methyloxolan-2-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(2S,3R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methyloxolan-2-yl]ethyl 2,2-dimethylpropanoate (CID 66552830) is 2-[(2S,3R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methyloxolan-2-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(2S,3R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methyloxolan-2-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(2S,3R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methyloxolan-2-yl]ethyl 2,2-dimethylpropanoate is C[C@@H]1C[C@H]([C@@H](C=O)O[Si](C)(C)C(C)(C)C)O[C@H]1CCOC(=O)C(C)(C)C.
What is the InChIKey of 2-[(2S,3R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methyloxolan-2-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is ITUPAZLIXIEDPG-YYIAUSFCSA-N. The full InChI is InChI=1S/C20H38O5Si/c1-14-12-16(17(13-21)25-26(8,9)20(5,6)7)24-15(14)10-11-23-18(22)19(2,3)4/h13-17H,10-12H2,1-9H3/t14-,15+,16-,17-/m1/s1.
What are the key properties of 2-[(2S,3R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methyloxolan-2-yl]ethyl 2,2-dimethylpropanoate?
2-[(2S,3R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methyloxolan-2-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 386.61 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3-methyloxolan-2-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 66552830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).