[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-trimethylsilylhex-5-yn-3-yl] acetate

C18H36O3Si2 — CID 101168220

IUPAC[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-trimethylsilylhex-5-yn-3-yl] acetate
SMILESCC(=O)O[C@H]([C@H](C)C#C[Si](C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O3Si2/c1-14(12-13-22(7,8)9)17(20-16(3)19)15(2)21-23(10,11)18(4,5)6/h14-15,17H,1-11H3/t14-,15+,17-/m1/s1
InChIKeyZDVIMJZWSKPOIZ-HLLBOEOZSA-N
MW356.66 g/mol
LogP4.85
Rot. Bonds5

About [(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-trimethylsilylhex-5-yn-3-yl] acetate

[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-trimethylsilylhex-5-yn-3-yl] acetate (PubChem CID 101168220) has the molecular formula C18H36O3Si2 and a molecular weight of 356.66 g/mol. Its IUPAC name is [(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-trimethylsilylhex-5-yn-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-trimethylsilylhex-5-yn-3-yl] acetate
PubChem CID101168220
Molecular FormulaC18H36O3Si2
Molecular Weight356.66 g/mol
Exact Mass356.22
IUPAC Name[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-trimethylsilylhex-5-yn-3-yl] acetate
SMILESCC(=O)O[C@H]([C@H](C)C#C[Si](C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O3Si2/c1-14(12-13-22(7,8)9)17(20-16(3)19)15(2)21-23(10,11)18(4,5)6/h14-15,17H,1-11H3/t14-,15+,17-/m1/s1
InChIKeyZDVIMJZWSKPOIZ-HLLBOEOZSA-N
XLogP4.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.66
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-trimethylsilylhex-5-yn-3-yl] acetate?
The IUPAC name of [(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-trimethylsilylhex-5-yn-3-yl] acetate (CID 101168220) is [(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-trimethylsilylhex-5-yn-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-trimethylsilylhex-5-yn-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-trimethylsilylhex-5-yn-3-yl] acetate is CC(=O)O[C@H]([C@H](C)C#C[Si](C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-trimethylsilylhex-5-yn-3-yl] acetate?
The InChIKey is ZDVIMJZWSKPOIZ-HLLBOEOZSA-N. The full InChI is InChI=1S/C18H36O3Si2/c1-14(12-13-22(7,8)9)17(20-16(3)19)15(2)21-23(10,11)18(4,5)6/h14-15,17H,1-11H3/t14-,15+,17-/m1/s1.
What are the key properties of [(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-trimethylsilylhex-5-yn-3-yl] acetate?
[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-trimethylsilylhex-5-yn-3-yl] acetate has a molecular weight of 356.66 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-trimethylsilylhex-5-yn-3-yl] acetate is sourced from PubChem (CID 101168220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).