(2S,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-yn-3-ol

C14H28O2Si — CID 11736971

IUPAC(2S,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-yn-3-ol
SMILESC#C[C@@H](C)[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O2Si/c1-9-11(2)13(15)12(3)10-16-17(7,8)14(4,5)6/h1,11-13,15H,10H2,2-8H3/t11-,12+,13+/m1/s1
InChIKeyWKTVYAGIDVFXGF-AGIUHOORSA-N
MW256.46 g/mol
LogP3.27
Rot. Bonds5

About (2S,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-yn-3-ol

(2S,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-yn-3-ol (PubChem CID 11736971) has the molecular formula C14H28O2Si and a molecular weight of 256.46 g/mol. Its IUPAC name is (2S,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-yn-3-ol.

Molecular Properties

Compound Name(2S,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-yn-3-ol
PubChem CID11736971
Molecular FormulaC14H28O2Si
Molecular Weight256.46 g/mol
Exact Mass256.19
IUPAC Name(2S,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-yn-3-ol
SMILESC#C[C@@H](C)[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H28O2Si/c1-9-11(2)13(15)12(3)10-16-17(7,8)14(4,5)6/h1,11-13,15H,10H2,2-8H3/t11-,12+,13+/m1/s1
InChIKeyWKTVYAGIDVFXGF-AGIUHOORSA-N
XLogP3.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-yn-3-ol?
The IUPAC name of (2S,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-yn-3-ol (CID 11736971) is (2S,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-yn-3-ol.
What is the SMILES notation for (2S,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-yn-3-ol?
The canonical SMILES for (2S,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-yn-3-ol is C#C[C@@H](C)[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-yn-3-ol?
The InChIKey is WKTVYAGIDVFXGF-AGIUHOORSA-N. The full InChI is InChI=1S/C14H28O2Si/c1-9-11(2)13(15)12(3)10-16-17(7,8)14(4,5)6/h1,11-13,15H,10H2,2-8H3/t11-,12+,13+/m1/s1.
What are the key properties of (2S,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-yn-3-ol?
(2S,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-yn-3-ol has a molecular weight of 256.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhex-5-yn-3-ol is sourced from PubChem (CID 11736971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).