(4R,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-(2-trimethylsilylethoxymethoxy)oct-1-yn-4-ol

C20H42O4Si2 — CID 101395990

IUPAC(4R,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-(2-trimethylsilylethoxymethoxy)oct-1-yn-4-ol
SMILESC#CC[C@@H](O)C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O4Si2/c1-11-12-18(21)15-19(23-16-22-13-14-25(6,7)8)17(2)24-26(9,10)20(3,4)5/h1,17-19,21H,12-16H2,2-10H3/t17-,18-,19-/m1/s1
InChIKeyAPLSNESGCGRKJO-GUDVDZBRSA-N
MW402.72 g/mol
LogP4.87
Rot. Bonds12

About (4R,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-(2-trimethylsilylethoxymethoxy)oct-1-yn-4-ol

(4R,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-(2-trimethylsilylethoxymethoxy)oct-1-yn-4-ol (PubChem CID 101395990) has the molecular formula C20H42O4Si2 and a molecular weight of 402.72 g/mol. Its IUPAC name is (4R,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-(2-trimethylsilylethoxymethoxy)oct-1-yn-4-ol.

Molecular Properties

Compound Name(4R,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-(2-trimethylsilylethoxymethoxy)oct-1-yn-4-ol
PubChem CID101395990
Molecular FormulaC20H42O4Si2
Molecular Weight402.72 g/mol
Exact Mass402.26
IUPAC Name(4R,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-(2-trimethylsilylethoxymethoxy)oct-1-yn-4-ol
SMILESC#CC[C@@H](O)C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O4Si2/c1-11-12-18(21)15-19(23-16-22-13-14-25(6,7)8)17(2)24-26(9,10)20(3,4)5/h1,17-19,21H,12-16H2,2-10H3/t17-,18-,19-/m1/s1
InChIKeyAPLSNESGCGRKJO-GUDVDZBRSA-N
XLogP4.87
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.72
LogP ≤ 54.87
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

(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybut-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol
CID 11317993
(2R,3R,4R,5S)-2-(2-methoxyethoxymethoxy)-3,5-dimethyl-1-tri(propan-2-yl)silyloxyoct-6-yn-4-ol
CID 101369899
(2R,3S,4S,5S)-2-(2-methoxyethoxymethoxy)-3,5-dimethyl-1-tri(propan-2-yl)silyloxyoct-6-yn-4-ol
CID 101369906
[(2S,3R,5S)-3,5-bis(methoxymethoxy)hept-6-yn-2-yl]oxy-tert-butyl-dimethylsilane
CID 101889699
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-yn-1-ol
CID 134931236
2-(2-Methoxyethoxymethoxy)-3,5-dimethyl-1-tri(propan-2-yl)silyloxyoct-6-yn-4-ol
CID 135020680
(2R,3S,4S,5R)-2-(2-methoxyethoxymethoxy)-3,5-dimethyl-1-tri(propan-2-yl)silyloxyoct-6-yn-4-ol
CID 135020932
(2R,3S,4R,5S)-2-(2-methoxyethoxymethoxy)-3,5-dimethyl-1-tri(propan-2-yl)silyloxyoct-6-yn-4-ol
CID 135021052
(2R,3R,4R,5R)-2-(2-methoxyethoxymethoxy)-3,5-dimethyl-1-tri(propan-2-yl)silyloxyoct-6-yn-4-ol
CID 135021053
(2R,3R,4S,5R)-2-(2-methoxyethoxymethoxy)-3,5-dimethyl-1-tri(propan-2-yl)silyloxyoct-6-yn-4-ol
CID 135021054
(2R,3S,4R,5R)-2-(2-methoxyethoxymethoxy)-3,5-dimethyl-1-tri(propan-2-yl)silyloxyoct-6-yn-4-ol
CID 135021055
(2R,3R,4S,5S)-2-(2-methoxyethoxymethoxy)-3,5-dimethyl-1-tri(propan-2-yl)silyloxyoct-6-yn-4-ol
CID 135021056

Frequently Asked Questions

What is the IUPAC name of (4R,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-(2-trimethylsilylethoxymethoxy)oct-1-yn-4-ol?
The IUPAC name of (4R,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-(2-trimethylsilylethoxymethoxy)oct-1-yn-4-ol (CID 101395990) is (4R,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-(2-trimethylsilylethoxymethoxy)oct-1-yn-4-ol.
What is the SMILES notation for (4R,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-(2-trimethylsilylethoxymethoxy)oct-1-yn-4-ol?
The canonical SMILES for (4R,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-(2-trimethylsilylethoxymethoxy)oct-1-yn-4-ol is C#CC[C@@H](O)C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-(2-trimethylsilylethoxymethoxy)oct-1-yn-4-ol?
The InChIKey is APLSNESGCGRKJO-GUDVDZBRSA-N. The full InChI is InChI=1S/C20H42O4Si2/c1-11-12-18(21)15-19(23-16-22-13-14-25(6,7)8)17(2)24-26(9,10)20(3,4)5/h1,17-19,21H,12-16H2,2-10H3/t17-,18-,19-/m1/s1.
What are the key properties of (4R,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-(2-trimethylsilylethoxymethoxy)oct-1-yn-4-ol?
(4R,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-(2-trimethylsilylethoxymethoxy)oct-1-yn-4-ol has a molecular weight of 402.72 g/mol, XLogP of 4.87, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-(2-trimethylsilylethoxymethoxy)oct-1-yn-4-ol is sourced from PubChem (CID 101395990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).