tert-butyl (2R,3R,4S)-6,6-dibromo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhex-5-enoate

C21H40Br2O3Si — CID 42600668

IUPACtert-butyl (2R,3R,4S)-6,6-dibromo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhex-5-enoate
SMILESCC(C)[Si](O[C@H]([C@@H](C)C=C(Br)Br)[C@@H](C)C(=O)OC(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H40Br2O3Si/c1-13(2)27(14(3)4,15(5)6)26-19(16(7)12-18(22)23)17(8)20(24)25-21(9,10)11/h12-17,19H,1-11H3/t16-,17+,19+/m0/s1
InChIKeyZNLQXFMNNDKPIS-YQVWRLOYSA-N
MW528.44 g/mol
LogP7.79
Rot. Bonds9

About tert-butyl (2R,3R,4S)-6,6-dibromo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhex-5-enoate

tert-butyl (2R,3R,4S)-6,6-dibromo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhex-5-enoate (PubChem CID 42600668) has the molecular formula C21H40Br2O3Si and a molecular weight of 528.44 g/mol. Its IUPAC name is tert-butyl (2R,3R,4S)-6,6-dibromo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhex-5-enoate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4S)-6,6-dibromo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhex-5-enoate
PubChem CID42600668
Molecular FormulaC21H40Br2O3Si
Molecular Weight528.44 g/mol
Exact Mass526.11
IUPAC Nametert-butyl (2R,3R,4S)-6,6-dibromo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhex-5-enoate
SMILESCC(C)[Si](O[C@H]([C@@H](C)C=C(Br)Br)[C@@H](C)C(=O)OC(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H40Br2O3Si/c1-13(2)27(14(3)4,15(5)6)26-19(16(7)12-18(22)23)17(8)20(24)25-21(9,10)11/h12-17,19H,1-11H3/t16-,17+,19+/m0/s1
InChIKeyZNLQXFMNNDKPIS-YQVWRLOYSA-N
XLogP7.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,3R,4S)-6,6-dibromo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhex-5-enoate with MolForge

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Related Compounds

ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-enoate
CID 11808289
ethyl (3S,4R)-2,2,4-trimethyl-3-triethylsilyloxyhex-5-enoate
CID 12167547
ethyl (3R,4S)-2,2,4-trimethyl-3-triethylsilyloxyhex-5-enoate
CID 102175483

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4S)-6,6-dibromo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhex-5-enoate?
The IUPAC name of tert-butyl (2R,3R,4S)-6,6-dibromo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhex-5-enoate (CID 42600668) is tert-butyl (2R,3R,4S)-6,6-dibromo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhex-5-enoate.
What is the SMILES notation for tert-butyl (2R,3R,4S)-6,6-dibromo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhex-5-enoate?
The canonical SMILES for tert-butyl (2R,3R,4S)-6,6-dibromo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhex-5-enoate is CC(C)[Si](O[C@H]([C@@H](C)C=C(Br)Br)[C@@H](C)C(=O)OC(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl (2R,3R,4S)-6,6-dibromo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhex-5-enoate?
The InChIKey is ZNLQXFMNNDKPIS-YQVWRLOYSA-N. The full InChI is InChI=1S/C21H40Br2O3Si/c1-13(2)27(14(3)4,15(5)6)26-19(16(7)12-18(22)23)17(8)20(24)25-21(9,10)11/h12-17,19H,1-11H3/t16-,17+,19+/m0/s1.
What are the key properties of tert-butyl (2R,3R,4S)-6,6-dibromo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhex-5-enoate?
tert-butyl (2R,3R,4S)-6,6-dibromo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhex-5-enoate has a molecular weight of 528.44 g/mol, XLogP of 7.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4S)-6,6-dibromo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhex-5-enoate is sourced from PubChem (CID 42600668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).