(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxydodec-3-yn-6-ol

C20H40O4Si — CID 10894040

IUPAC(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxydodec-3-yn-6-ol
SMILESCOC(CCCCC[C@@H](O)CC#C[C@H](C)O[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C20H40O4Si/c1-17(24-25(7,8)20(2,3)4)13-12-15-18(21)14-10-9-11-16-19(22-5)23-6/h17-19,21H,9-11,14-16H2,1-8H3/t17-,18+/m0/s1
InChIKeyWGNXKNXUMAOYFX-ZWKOTPCHSA-N
MW372.62 g/mol
LogP4.72
Rot. Bonds11

About (2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxydodec-3-yn-6-ol

(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxydodec-3-yn-6-ol (PubChem CID 10894040) has the molecular formula C20H40O4Si and a molecular weight of 372.62 g/mol. Its IUPAC name is (2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxydodec-3-yn-6-ol.

Molecular Properties

Compound Name(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxydodec-3-yn-6-ol
PubChem CID10894040
Molecular FormulaC20H40O4Si
Molecular Weight372.62 g/mol
Exact Mass372.27
IUPAC Name(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxydodec-3-yn-6-ol
SMILESCOC(CCCCC[C@@H](O)CC#C[C@H](C)O[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C20H40O4Si/c1-17(24-25(7,8)20(2,3)4)13-12-15-18(21)14-10-9-11-16-19(22-5)23-6/h17-19,21H,9-11,14-16H2,1-8H3/t17-,18+/m0/s1
InChIKeyWGNXKNXUMAOYFX-ZWKOTPCHSA-N
XLogP4.72
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.62
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-(5-methoxypent-3-yn-2-yloxy)-dimethylsilane
CID 100936531
tert-butyl-[(2S,11S)-11-[tert-butyl(dimethyl)silyl]oxydodeca-3,5,7,9-tetrayn-2-yl]oxy-dimethylsilane
CID 11223738
(5R,8R)-8-[tert-butyl(dimethyl)silyl]oxynonane-1,5-diol
CID 101258816
(5R,8S)-8-[tert-butyl(dimethyl)silyl]oxynonane-1,5-diol
CID 101258818
(4S,6R)-6-[tert-butyl(dimethyl)silyl]oxytridec-1-yn-4-ol
CID 57407601
(9S)-1-[tert-butyl(dimethyl)silyl]oxyoctadec-17-en-4,6-diyn-9-ol
CID 10385752
1-[tert-butyl(dimethyl)silyl]oxyhenicosan-2-ol
CID 168831338
(2R)-1-[tert-butyl(dimethyl)silyl]oxyundecan-2-ol
CID 11266641
1-[tert-butyl(dimethyl)silyl]oxyethanol
CID 22038232
1,1,21,21-tetramethoxy-11-methylhenicosane
CID 151305042
(3R)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylheptan-3-ol
CID 58012730
tert-butyl-dimethyl-pentadecan-2-yloxysilane
CID 6430239

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxydodec-3-yn-6-ol?
The IUPAC name of (2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxydodec-3-yn-6-ol (CID 10894040) is (2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxydodec-3-yn-6-ol.
What is the SMILES notation for (2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxydodec-3-yn-6-ol?
The canonical SMILES for (2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxydodec-3-yn-6-ol is COC(CCCCC[C@@H](O)CC#C[C@H](C)O[Si](C)(C)C(C)(C)C)OC.
What is the InChIKey of (2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxydodec-3-yn-6-ol?
The InChIKey is WGNXKNXUMAOYFX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H40O4Si/c1-17(24-25(7,8)20(2,3)4)13-12-15-18(21)14-10-9-11-16-19(22-5)23-6/h17-19,21H,9-11,14-16H2,1-8H3/t17-,18+/m0/s1.
What are the key properties of (2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxydodec-3-yn-6-ol?
(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxydodec-3-yn-6-ol has a molecular weight of 372.62 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxydodec-3-yn-6-ol is sourced from PubChem (CID 10894040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).