(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetaldehyde

C13H26O4Si — CID 171558047

IUPAC(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetaldehyde
SMILESCC1(C)OCC([C@@H](C=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C13H26O4Si/c1-12(2,3)18(6,7)17-10(8-14)11-9-15-13(4,5)16-11/h8,10-11H,9H2,1-7H3/t10-,11?/m1/s1
InChIKeyDXKRDFIKUHFWIV-NFJWQWPMSA-N
MW274.43 g/mol
LogP2.73
Rot. Bonds4

About (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetaldehyde

(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetaldehyde (PubChem CID 171558047) has the molecular formula C13H26O4Si and a molecular weight of 274.43 g/mol. Its IUPAC name is (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetaldehyde.

Molecular Properties

Compound Name(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetaldehyde
PubChem CID171558047
Molecular FormulaC13H26O4Si
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Name(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetaldehyde
SMILESCC1(C)OCC([C@@H](C=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C13H26O4Si/c1-12(2,3)18(6,7)17-10(8-14)11-9-15-13(4,5)16-11/h8,10-11H,9H2,1-7H3/t10-,11?/m1/s1
InChIKeyDXKRDFIKUHFWIV-NFJWQWPMSA-N
XLogP2.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 14283028
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal
CID 11162038
(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10401143
methyl (4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 14414632
Methyl 3,4-O-isopropylidene-L-threonate, TMS derivative
CID 91701873
(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11778119
2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 11033068
2-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 146166570
methyl (4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10335211
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 14991887
Methyl 3,4-O-isopropylidene-L-threonate, TBDMS derivative
CID 91701870
5-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 23241041

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetaldehyde?
The IUPAC name of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetaldehyde (CID 171558047) is (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetaldehyde.
What is the SMILES notation for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetaldehyde?
The canonical SMILES for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetaldehyde is CC1(C)OCC([C@@H](C=O)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetaldehyde?
The InChIKey is DXKRDFIKUHFWIV-NFJWQWPMSA-N. The full InChI is InChI=1S/C13H26O4Si/c1-12(2,3)18(6,7)17-10(8-14)11-9-15-13(4,5)16-11/h8,10-11H,9H2,1-7H3/t10-,11?/m1/s1.
What are the key properties of (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetaldehyde?
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetaldehyde has a molecular weight of 274.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)acetaldehyde is sourced from PubChem (CID 171558047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).