(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-6-triethylsilylhex-3-en-5-yn-2-ol

C20H36O2Si2 — CID 10594971

IUPAC(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-6-triethylsilylhex-3-en-5-yn-2-ol
SMILESC#C/C(=C\C#C[Si](CC)(CC)CC)[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O2Si2/c1-10-18(15-14-16-24(11-2,12-3)13-4)19(21)17-22-23(8,9)20(5,6)7/h1,15,19,21H,11-13,17H2,2-9H3/b18-15+/t19-/m1/s1
InChIKeyKPLFAGPUTIQING-LRXXLLMYSA-N
MW364.68 g/mol
LogP4.98
Rot. Bonds7

About (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-6-triethylsilylhex-3-en-5-yn-2-ol

(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-6-triethylsilylhex-3-en-5-yn-2-ol (PubChem CID 10594971) has the molecular formula C20H36O2Si2 and a molecular weight of 364.68 g/mol. Its IUPAC name is (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-6-triethylsilylhex-3-en-5-yn-2-ol.

Molecular Properties

Compound Name(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-6-triethylsilylhex-3-en-5-yn-2-ol
PubChem CID10594971
Molecular FormulaC20H36O2Si2
Molecular Weight364.68 g/mol
Exact Mass364.23
IUPAC Name(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-6-triethylsilylhex-3-en-5-yn-2-ol
SMILESC#C/C(=C\C#C[Si](CC)(CC)CC)[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O2Si2/c1-10-18(15-14-16-24(11-2,12-3)13-4)19(21)17-22-23(8,9)20(5,6)7/h1,15,19,21H,11-13,17H2,2-9H3/b18-15+/t19-/m1/s1
InChIKeyKPLFAGPUTIQING-LRXXLLMYSA-N
XLogP4.98
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.68
LogP ≤ 54.98
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 (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-6-triethylsilylhex-3-en-5-yn-2-ol?
The IUPAC name of (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-6-triethylsilylhex-3-en-5-yn-2-ol (CID 10594971) is (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-6-triethylsilylhex-3-en-5-yn-2-ol.
What is the SMILES notation for (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-6-triethylsilylhex-3-en-5-yn-2-ol?
The canonical SMILES for (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-6-triethylsilylhex-3-en-5-yn-2-ol is C#C/C(=C\C#C[Si](CC)(CC)CC)[C@H](O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-6-triethylsilylhex-3-en-5-yn-2-ol?
The InChIKey is KPLFAGPUTIQING-LRXXLLMYSA-N. The full InChI is InChI=1S/C20H36O2Si2/c1-10-18(15-14-16-24(11-2,12-3)13-4)19(21)17-22-23(8,9)20(5,6)7/h1,15,19,21H,11-13,17H2,2-9H3/b18-15+/t19-/m1/s1.
What are the key properties of (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-6-triethylsilylhex-3-en-5-yn-2-ol?
(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-6-triethylsilylhex-3-en-5-yn-2-ol has a molecular weight of 364.68 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-6-triethylsilylhex-3-en-5-yn-2-ol is sourced from PubChem (CID 10594971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).