3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-chloro-4-oxobutyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate

C22H41ClO5Si — CID 178184691

IUPAC3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-chloro-4-oxobutyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC[C@H](Cl)C=O)O1
InChIInChI=1S/C22H41ClO5Si/c1-21(2,3)20(25)26-13-9-10-17-14-19(28-29(7,8)22(4,5)6)18(27-17)12-11-16(23)15-24/h15-19H,9-14H2,1-8H3/t16-,17-,18-,19-/m0/s1
InChIKeySZUDJHYKBCHPCF-VJANTYMQSA-N
MW449.10 g/mol
LogP5.49
Rot. Bonds10

About 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-chloro-4-oxobutyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate

3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-chloro-4-oxobutyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 178184691) has the molecular formula C22H41ClO5Si and a molecular weight of 449.10 g/mol. Its IUPAC name is 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-chloro-4-oxobutyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-chloro-4-oxobutyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID178184691
Molecular FormulaC22H41ClO5Si
Molecular Weight449.10 g/mol
Exact Mass448.24
IUPAC Name3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-chloro-4-oxobutyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC[C@H](Cl)C=O)O1
InChIInChI=1S/C22H41ClO5Si/c1-21(2,3)20(25)26-13-9-10-17-14-19(28-29(7,8)22(4,5)6)18(27-17)12-11-16(23)15-24/h15-19H,9-14H2,1-8H3/t16-,17-,18-,19-/m0/s1
InChIKeySZUDJHYKBCHPCF-VJANTYMQSA-N
XLogP5.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.10
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxobutyl)oxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 178184687
3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5R)-3-chloro-5-methyl-6-oxoheptyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 178184692

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-chloro-4-oxobutyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-chloro-4-oxobutyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate (CID 178184691) is 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-chloro-4-oxobutyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-chloro-4-oxobutyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-chloro-4-oxobutyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCC[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC[C@H](Cl)C=O)O1.
What is the InChIKey of 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-chloro-4-oxobutyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is SZUDJHYKBCHPCF-VJANTYMQSA-N. The full InChI is InChI=1S/C22H41ClO5Si/c1-21(2,3)20(25)26-13-9-10-17-14-19(28-29(7,8)22(4,5)6)18(27-17)12-11-16(23)15-24/h15-19H,9-14H2,1-8H3/t16-,17-,18-,19-/m0/s1.
What are the key properties of 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-chloro-4-oxobutyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate?
3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-chloro-4-oxobutyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 449.10 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-3-chloro-4-oxobutyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 178184691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).