tert-butyl (2S,3R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoate

C16H33BrO4Si — CID 134880358

IUPACtert-butyl (2S,3R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoate
SMILESCC(C)(C)OC(=O)[C@@](C)(Br)[C@H](O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H33BrO4Si/c1-14(2,3)21-13(19)16(7,17)12(18)10-11-20-22(8,9)15(4,5)6/h12,18H,10-11H2,1-9H3/t12-,16+/m1/s1
InChIKeyRLYSFBJZSIKDFQ-WBMJQRKESA-N
MW397.43 g/mol
LogP4.25
Rot. Bonds6

About tert-butyl (2S,3R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoate

tert-butyl (2S,3R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoate (PubChem CID 134880358) has the molecular formula C16H33BrO4Si and a molecular weight of 397.43 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoate
PubChem CID134880358
Molecular FormulaC16H33BrO4Si
Molecular Weight397.43 g/mol
Exact Mass396.13
IUPAC Nametert-butyl (2S,3R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoate
SMILESCC(C)(C)OC(=O)[C@@](C)(Br)[C@H](O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H33BrO4Si/c1-14(2,3)21-13(19)16(7,17)12(18)10-11-20-22(8,9)15(4,5)6/h12,18H,10-11H2,1-9H3/t12-,16+/m1/s1
InChIKeyRLYSFBJZSIKDFQ-WBMJQRKESA-N
XLogP4.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3S,4S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 11257573
ethyl (2R,3S,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 11278132
ethyl (2R,3S,4R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 101128514
ethyl (2R,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 134856614
tert-butyl (2R,3R,4S)-5-hydroxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxypentanoate
CID 135012525
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 87206557
(4R,5R)-3-bromo-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-methyloxolan-2-one
CID 142303787
ethyl (2S,3R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 10861897
ethyl (2S,3R,4S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 10915958
ethyl (2S,3R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoate
CID 11210874
ethyl (2R,3R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoate
CID 11337649
ethyl (2S,3S,4S)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 11728692

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoate?
The IUPAC name of tert-butyl (2S,3R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoate (CID 134880358) is tert-butyl (2S,3R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoate.
What is the SMILES notation for tert-butyl (2S,3R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoate?
The canonical SMILES for tert-butyl (2S,3R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoate is CC(C)(C)OC(=O)[C@@](C)(Br)[C@H](O)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoate?
The InChIKey is RLYSFBJZSIKDFQ-WBMJQRKESA-N. The full InChI is InChI=1S/C16H33BrO4Si/c1-14(2,3)21-13(19)16(7,17)12(18)10-11-20-22(8,9)15(4,5)6/h12,18H,10-11H2,1-9H3/t12-,16+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoate?
tert-butyl (2S,3R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoate has a molecular weight of 397.43 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-bromo-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoate is sourced from PubChem (CID 134880358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).