[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-yn-2-yl] benzoate

C19H28O4Si — CID 11152252

IUPAC[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-yn-2-yl] benzoate
SMILESC#C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)OC(=O)c1ccccc1
InChIInChI=1S/C19H28O4Si/c1-8-16(23-24(6,7)19(3,4)5)17(20)14(2)22-18(21)15-12-10-9-11-13-15/h1,9-14,16-17,20H,2-7H3/t14-,16+,17-/m1/s1
InChIKeyYXAYNAZCXJWVOX-HYVNUMGLSA-N
MW348.52 g/mol
LogP3.62
Rot. Bonds6

About [(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-yn-2-yl] benzoate

[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-yn-2-yl] benzoate (PubChem CID 11152252) has the molecular formula C19H28O4Si and a molecular weight of 348.52 g/mol. Its IUPAC name is [(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-yn-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-yn-2-yl] benzoate
PubChem CID11152252
Molecular FormulaC19H28O4Si
Molecular Weight348.52 g/mol
Exact Mass348.18
IUPAC Name[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-yn-2-yl] benzoate
SMILESC#C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)OC(=O)c1ccccc1
InChIInChI=1S/C19H28O4Si/c1-8-16(23-24(6,7)19(3,4)5)17(20)14(2)22-18(21)15-12-10-9-11-13-15/h1,9-14,16-17,20H,2-7H3/t14-,16+,17-/m1/s1
InChIKeyYXAYNAZCXJWVOX-HYVNUMGLSA-N
XLogP3.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
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,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hex-5-yn-2-yl] 4-nitrobenzoate
CID 11295127
[(2R,3S,4E,6E,8E,10E)-3-[tert-butyl(dimethyl)silyl]oxy-12-oxododeca-4,6,8,10-tetraen-2-yl] benzoate
CID 11059015
[(2S)-but-3-yn-2-yl] benzoate
CID 11701125
[(2S,4R,5R)-2-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3-oxo-5-phenylpentyl] benzoate
CID 101036712
[(2S,4R,5R,6R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-oxoheptan-2-yl] benzoate
CID 66559387
[(3S,4R,5R,6R,7S,10R,11S,12R)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-3-methoxy-5,7,11-trimethyl-8-oxo-1-trimethylsilyltridec-1-yn-4-yl] benzoate
CID 11170101
(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylbut-3-yn-2-ol
CID 11119358
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037
(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639
1,1-dimethoxypropan-2-yl benzoate
CID 163440467
[(2R,4R)-3,4-dihydroxy-1-tri(propan-2-yl)silyloxyhex-5-yn-2-yl] benzoate
CID 58510408
[(2S)-pentan-2-yl] benzoate
CID 101019298

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-yn-2-yl] benzoate?
The IUPAC name of [(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-yn-2-yl] benzoate (CID 11152252) is [(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-yn-2-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-yn-2-yl] benzoate?
The canonical SMILES for [(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-yn-2-yl] benzoate is C#C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-yn-2-yl] benzoate?
The InChIKey is YXAYNAZCXJWVOX-HYVNUMGLSA-N. The full InChI is InChI=1S/C19H28O4Si/c1-8-16(23-24(6,7)19(3,4)5)17(20)14(2)22-18(21)15-12-10-9-11-13-15/h1,9-14,16-17,20H,2-7H3/t14-,16+,17-/m1/s1.
What are the key properties of [(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-yn-2-yl] benzoate?
[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-yn-2-yl] benzoate has a molecular weight of 348.52 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhex-5-yn-2-yl] benzoate is sourced from PubChem (CID 11152252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).