[(3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptan-3-yl] 2-bromopropanoate

C17H33BrO4Si — CID 16753972

IUPAC[(3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptan-3-yl] 2-bromopropanoate
SMILESCC[C@@H](OC(=O)C(C)Br)[C@H](C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H33BrO4Si/c1-9-14(21-16(20)13(3)18)12(2)15(10-11-19)22-23(7,8)17(4,5)6/h11-15H,9-10H2,1-8H3/t12-,13?,14+,15-/m0/s1
InChIKeyQAGMLVCBKMAXBF-LRMYVUMKSA-N
MW409.44 g/mol
LogP4.71
Rot. Bonds9

About [(3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptan-3-yl] 2-bromopropanoate

[(3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptan-3-yl] 2-bromopropanoate (PubChem CID 16753972) has the molecular formula C17H33BrO4Si and a molecular weight of 409.44 g/mol. Its IUPAC name is [(3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptan-3-yl] 2-bromopropanoate.

Molecular Properties

Compound Name[(3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptan-3-yl] 2-bromopropanoate
PubChem CID16753972
Molecular FormulaC17H33BrO4Si
Molecular Weight409.44 g/mol
Exact Mass408.13
IUPAC Name[(3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptan-3-yl] 2-bromopropanoate
SMILESCC[C@@H](OC(=O)C(C)Br)[C@H](C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H33BrO4Si/c1-9-14(21-16(20)13(3)18)12(2)15(10-11-19)22-23(7,8)17(4,5)6/h11-15H,9-10H2,1-8H3/t12-,13?,14+,15-/m0/s1
InChIKeyQAGMLVCBKMAXBF-LRMYVUMKSA-N
XLogP4.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-oxoheptan-3-yl] 2-bromopropanoate
CID 16753868
[(3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-oxoheptan-3-yl] 2-bromopropanoate
CID 16753869
[(3R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-7-oxoheptan-3-yl] 2-bromopropanoate
CID 16754072

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptan-3-yl] 2-bromopropanoate?
The IUPAC name of [(3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptan-3-yl] 2-bromopropanoate (CID 16753972) is [(3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptan-3-yl] 2-bromopropanoate.
What is the SMILES notation for [(3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptan-3-yl] 2-bromopropanoate?
The canonical SMILES for [(3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptan-3-yl] 2-bromopropanoate is CC[C@@H](OC(=O)C(C)Br)[C@H](C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptan-3-yl] 2-bromopropanoate?
The InChIKey is QAGMLVCBKMAXBF-LRMYVUMKSA-N. The full InChI is InChI=1S/C17H33BrO4Si/c1-9-14(21-16(20)13(3)18)12(2)15(10-11-19)22-23(7,8)17(4,5)6/h11-15H,9-10H2,1-8H3/t12-,13?,14+,15-/m0/s1.
What are the key properties of [(3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptan-3-yl] 2-bromopropanoate?
[(3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptan-3-yl] 2-bromopropanoate has a molecular weight of 409.44 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptan-3-yl] 2-bromopropanoate is sourced from PubChem (CID 16753972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).