tert-butyl (4R)-4-hydroxy-3-oxo-4-[(2S,3S)-3-trimethylsilyloxiran-2-yl]butanoate

C13H24O5Si — CID 11808352

IUPACtert-butyl (4R)-4-hydroxy-3-oxo-4-[(2S,3S)-3-trimethylsilyloxiran-2-yl]butanoate
SMILESCC(C)(C)OC(=O)CC(=O)[C@H](O)[C@@H]1O[C@H]1[Si](C)(C)C
InChIInChI=1S/C13H24O5Si/c1-13(2,3)18-9(15)7-8(14)10(16)11-12(17-11)19(4,5)6/h10-12,16H,7H2,1-6H3/t10-,11-,12-/m0/s1
InChIKeyIQZVLLAVFKFFHL-SRVKXCTJSA-N
MW288.42 g/mol
LogP1.29
Rot. Bonds5

About tert-butyl (4R)-4-hydroxy-3-oxo-4-[(2S,3S)-3-trimethylsilyloxiran-2-yl]butanoate

tert-butyl (4R)-4-hydroxy-3-oxo-4-[(2S,3S)-3-trimethylsilyloxiran-2-yl]butanoate (PubChem CID 11808352) has the molecular formula C13H24O5Si and a molecular weight of 288.42 g/mol. Its IUPAC name is tert-butyl (4R)-4-hydroxy-3-oxo-4-[(2S,3S)-3-trimethylsilyloxiran-2-yl]butanoate.

Molecular Properties

Compound Nametert-butyl (4R)-4-hydroxy-3-oxo-4-[(2S,3S)-3-trimethylsilyloxiran-2-yl]butanoate
PubChem CID11808352
Molecular FormulaC13H24O5Si
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Nametert-butyl (4R)-4-hydroxy-3-oxo-4-[(2S,3S)-3-trimethylsilyloxiran-2-yl]butanoate
SMILESCC(C)(C)OC(=O)CC(=O)[C@H](O)[C@@H]1O[C@H]1[Si](C)(C)C
InChIInChI=1S/C13H24O5Si/c1-13(2,3)18-9(15)7-8(14)10(16)11-12(17-11)19(4,5)6/h10-12,16H,7H2,1-6H3/t10-,11-,12-/m0/s1
InChIKeyIQZVLLAVFKFFHL-SRVKXCTJSA-N
XLogP1.29
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyhexanoate
CID 23631762
ethyl (2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyhexanoate
CID 24823367
methyl (3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5-methoxyhexanoate
CID 72945079
tert-butyl (3R,5S)-3,5-dihydroxy-5-[(2S,3R)-3-trimethylsilyloxiran-2-yl]pentanoate
CID 134879057
ethyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyhexanoate
CID 135038443
5-(1,2-Dihydroxyethyl)-4-(3-trimethylsilylpropoxy)oxolane-2,3-dione
CID 9838956
5-(1,2-Dihydroxyethyl)-4-(trimethylsilylmethoxy)oxolane-2,3-dione
CID 9881681
6-O-tert-butyl 1-O-propan-2-yl (2S,4R)-2,4-dihydroxyhexanedioate
CID 9921687
5-(1,2-Dihydroxyethyl)-3-(3-trimethylsilylpropoxy)oxolane-2,4-dione
CID 9947957
5-(1,2-Dihydroxyethyl)-3-(trimethylsilylmethoxy)oxolane-2,4-dione
CID 10220884
6-O-tert-butyl 1-O-propan-2-yl (2S)-2-hydroxy-4-oxohexanedioate
CID 11219551
6-O-tert-butyl 1-O-propan-2-yl (2S,4S)-2,4-dihydroxyhexanedioate
CID 12989015

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-hydroxy-3-oxo-4-[(2S,3S)-3-trimethylsilyloxiran-2-yl]butanoate?
The IUPAC name of tert-butyl (4R)-4-hydroxy-3-oxo-4-[(2S,3S)-3-trimethylsilyloxiran-2-yl]butanoate (CID 11808352) is tert-butyl (4R)-4-hydroxy-3-oxo-4-[(2S,3S)-3-trimethylsilyloxiran-2-yl]butanoate.
What is the SMILES notation for tert-butyl (4R)-4-hydroxy-3-oxo-4-[(2S,3S)-3-trimethylsilyloxiran-2-yl]butanoate?
The canonical SMILES for tert-butyl (4R)-4-hydroxy-3-oxo-4-[(2S,3S)-3-trimethylsilyloxiran-2-yl]butanoate is CC(C)(C)OC(=O)CC(=O)[C@H](O)[C@@H]1O[C@H]1[Si](C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-hydroxy-3-oxo-4-[(2S,3S)-3-trimethylsilyloxiran-2-yl]butanoate?
The InChIKey is IQZVLLAVFKFFHL-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H24O5Si/c1-13(2,3)18-9(15)7-8(14)10(16)11-12(17-11)19(4,5)6/h10-12,16H,7H2,1-6H3/t10-,11-,12-/m0/s1.
What are the key properties of tert-butyl (4R)-4-hydroxy-3-oxo-4-[(2S,3S)-3-trimethylsilyloxiran-2-yl]butanoate?
tert-butyl (4R)-4-hydroxy-3-oxo-4-[(2S,3S)-3-trimethylsilyloxiran-2-yl]butanoate has a molecular weight of 288.42 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-hydroxy-3-oxo-4-[(2S,3S)-3-trimethylsilyloxiran-2-yl]butanoate is sourced from PubChem (CID 11808352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).