(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]oxirane-2-carbaldehyde

C13H26O3Si — CID 25107992

IUPAC(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]oxirane-2-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OCCCC[C@H]1O[C@@H]1C=O
InChIInChI=1S/C13H26O3Si/c1-13(2,3)17(4,5)15-9-7-6-8-11-12(10-14)16-11/h10-12H,6-9H2,1-5H3/t11-,12-/m1/s1
InChIKeyXRADRISXGSYZBY-VXGBXAGGSA-N
MW258.43 g/mol
LogP3.14
Rot. Bonds7

About (2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]oxirane-2-carbaldehyde

(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]oxirane-2-carbaldehyde (PubChem CID 25107992) has the molecular formula C13H26O3Si and a molecular weight of 258.43 g/mol. Its IUPAC name is (2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]oxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]oxirane-2-carbaldehyde
PubChem CID25107992
Molecular FormulaC13H26O3Si
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Name(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]oxirane-2-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OCCCC[C@H]1O[C@@H]1C=O
InChIInChI=1S/C13H26O3Si/c1-13(2,3)17(4,5)15-9-7-6-8-11-12(10-14)16-11/h10-12H,6-9H2,1-5H3/t11-,12-/m1/s1
InChIKeyXRADRISXGSYZBY-VXGBXAGGSA-N
XLogP3.14
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-pentyl-2-trimethylsilyloxirane-2-carbaldehyde
CID 13694677
(2R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]oxirane-2-carbaldehyde
CID 134896270
(2R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3-methyloxirane-2-carbaldehyde
CID 134896345
(3S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxyheptanal
CID 135040208
(2R,3S)-3-[(2R,4S,6S)-2,4,6-tris[[tert-butyl(dimethyl)silyl]oxy]heptyl]oxirane-2-carbaldehyde
CID 11766897

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]oxirane-2-carbaldehyde?
The IUPAC name of (2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]oxirane-2-carbaldehyde (CID 25107992) is (2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]oxirane-2-carbaldehyde.
What is the SMILES notation for (2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]oxirane-2-carbaldehyde?
The canonical SMILES for (2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]oxirane-2-carbaldehyde is CC(C)(C)[Si](C)(C)OCCCC[C@H]1O[C@@H]1C=O.
What is the InChIKey of (2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]oxirane-2-carbaldehyde?
The InChIKey is XRADRISXGSYZBY-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H26O3Si/c1-13(2,3)17(4,5)15-9-7-6-8-11-12(10-14)16-11/h10-12H,6-9H2,1-5H3/t11-,12-/m1/s1.
What are the key properties of (2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]oxirane-2-carbaldehyde?
(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]oxirane-2-carbaldehyde has a molecular weight of 258.43 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]oxirane-2-carbaldehyde is sourced from PubChem (CID 25107992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).