(2R,3R,4R,5S,6R)-3-ethynyl-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol

C22H40O4Si2 — CID 134885279

IUPAC(2R,3R,4R,5S,6R)-3-ethynyl-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol
SMILESC#C[C@@H]1[C@@H](O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C#C[Si](C)(C)C)O[C@H]1CO
InChIInChI=1S/C22H40O4Si2/c1-11-18-20(14-23)25-19(12-13-27(8,9)10)22(21(18)24)26-28(15(2)3,16(4)5)17(6)7/h1,15-24H,14H2,2-10H3/t18-,19+,20-,21+,22+/m0/s1
InChIKeyFYPOPHGVGBSYFY-MLBCHFTJSA-N
MW424.73 g/mol
LogP3.80
Rot. Bonds6

About (2R,3R,4R,5S,6R)-3-ethynyl-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol

(2R,3R,4R,5S,6R)-3-ethynyl-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol (PubChem CID 134885279) has the molecular formula C22H40O4Si2 and a molecular weight of 424.73 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-3-ethynyl-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-3-ethynyl-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol
PubChem CID134885279
Molecular FormulaC22H40O4Si2
Molecular Weight424.73 g/mol
Exact Mass424.25
IUPAC Name(2R,3R,4R,5S,6R)-3-ethynyl-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol
SMILESC#C[C@@H]1[C@@H](O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C#C[Si](C)(C)C)O[C@H]1CO
InChIInChI=1S/C22H40O4Si2/c1-11-18-20(14-23)25-19(12-13-27(8,9)10)22(21(18)24)26-28(15(2)3,16(4)5)17(6)7/h1,15-24H,14H2,2-10H3/t18-,19+,20-,21+,22+/m0/s1
InChIKeyFYPOPHGVGBSYFY-MLBCHFTJSA-N
XLogP3.80
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.73
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R,6S)-3-ethynyl-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol
CID 11144353
(2S,3R,4S,5S,6S)-2-(2-bromoethynyl)-5-[2-[dimethyl-[2-methyl-4-tri(propan-2-yl)silyloxybutan-2-yl]silyl]ethynyl]-6-(hydroxymethyl)-3-tri(propan-2-yl)silyloxyoxan-4-ol
CID 100960244
(2S,3S,4S,5S,6S)-6-(hydroxymethyl)-2,5-bis(2-trimethylsilylethynyl)oxane-3,4-diol
CID 101196528
[(2S,3R,4S,5R,6R)-3,6-diethynyl-4,5-bis[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol
CID 102303639
(2S,3R,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-trimethylsilylhept-6-yne-1,3,5-triol
CID 134878533
(2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-iodoethynyl)-5-tri(propan-2-yl)silyloxy-3-[2-tri(propan-2-yl)silyloxyethynyl]oxan-4-ol
CID 134885280
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5S,6S)-2,2,5-trimethyl-6-(2-trimethylsilylethynyl)-1,3-dioxan-4-yl]ethanol
CID 134938289
(1S)-1-[(2S,3S)-3-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxiran-2-yl]-3-tri(propan-2-yl)silylprop-2-yn-1-ol
CID 134945615
[(2S,3R,4S,5R,6R)-3-ethynyl-6-[4-[(2R,3R,4S,5R,6S)-5-ethynyl-6-(hydroxymethyl)-3,4-bis[tri(propan-2-yl)silyloxy]oxan-2-yl]buta-1,3-diynyl]-4,5-bis[tri(propan-2-yl)silyloxy]oxan-2-yl]methanol
CID 134976415
(2R,3R,4R,5S,6R)-3-[4-[(2S,3R,4S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3-tri(propan-2-yl)silyloxy-5-[2-tri(propan-2-yl)silyloxyethynyl]oxan-2-yl]buta-1,3-diynyl]-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol
CID 134976733
(2R,3R,4R,5S,6R)-3-[4-[(2S,3R,4S,5S,6S)-5-[2-[dimethyl-[2-methyl-4-tri(propan-2-yl)silyloxybutan-2-yl]silyl]ethynyl]-4-hydroxy-6-(hydroxymethyl)-3-tri(propan-2-yl)silyloxyoxan-2-yl]buta-1,3-diynyl]-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol
CID 134976734
2-(Hydroxymethyl)-3,5-bis(triethylsilyloxy)-6-(2-trimethylsilylethynyl)oxan-4-ol
CID 135013738

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-3-ethynyl-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol?
The IUPAC name of (2R,3R,4R,5S,6R)-3-ethynyl-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol (CID 134885279) is (2R,3R,4R,5S,6R)-3-ethynyl-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-3-ethynyl-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol?
The canonical SMILES for (2R,3R,4R,5S,6R)-3-ethynyl-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol is C#C[C@@H]1[C@@H](O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C#C[Si](C)(C)C)O[C@H]1CO.
What is the InChIKey of (2R,3R,4R,5S,6R)-3-ethynyl-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol?
The InChIKey is FYPOPHGVGBSYFY-MLBCHFTJSA-N. The full InChI is InChI=1S/C22H40O4Si2/c1-11-18-20(14-23)25-19(12-13-27(8,9)10)22(21(18)24)26-28(15(2)3,16(4)5)17(6)7/h1,15-24H,14H2,2-10H3/t18-,19+,20-,21+,22+/m0/s1.
What are the key properties of (2R,3R,4R,5S,6R)-3-ethynyl-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol?
(2R,3R,4R,5S,6R)-3-ethynyl-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol has a molecular weight of 424.73 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-3-ethynyl-2-(hydroxymethyl)-6-(2-trimethylsilylethynyl)-5-tri(propan-2-yl)silyloxyoxan-4-ol is sourced from PubChem (CID 134885279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).