tert-butyl (4S)-4-[(1S,2S,3R)-3-hydroxy-1,2-bis(methoxymethoxy)-5-trimethylsilylpent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C22H41NO8Si — CID 25209604

IUPACtert-butyl (4S)-4-[(1S,2S,3R)-3-hydroxy-1,2-bis(methoxymethoxy)-5-trimethylsilylpent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOCO[C@H]([C@@H](OCOC)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)[C@H](O)C#C[Si](C)(C)C
InChIInChI=1S/C22H41NO8Si/c1-21(2,3)31-20(25)23-16(13-30-22(23,4)5)18(28-14-26-6)19(29-15-27-7)17(24)11-12-32(8,9)10/h16-19,24H,13-15H2,1-10H3/t16-,17+,18-,19-/m0/s1
InChIKeyZGHXMWXIWDVILV-RDGPPVDQSA-N
MW475.66 g/mol
LogP2.58
Rot. Bonds9

About tert-butyl (4S)-4-[(1S,2S,3R)-3-hydroxy-1,2-bis(methoxymethoxy)-5-trimethylsilylpent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1S,2S,3R)-3-hydroxy-1,2-bis(methoxymethoxy)-5-trimethylsilylpent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 25209604) has the molecular formula C22H41NO8Si and a molecular weight of 475.66 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1S,2S,3R)-3-hydroxy-1,2-bis(methoxymethoxy)-5-trimethylsilylpent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1S,2S,3R)-3-hydroxy-1,2-bis(methoxymethoxy)-5-trimethylsilylpent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID25209604
Molecular FormulaC22H41NO8Si
Molecular Weight475.66 g/mol
Exact Mass475.26
IUPAC Nametert-butyl (4S)-4-[(1S,2S,3R)-3-hydroxy-1,2-bis(methoxymethoxy)-5-trimethylsilylpent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOCO[C@H]([C@@H](OCOC)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)[C@H](O)C#C[Si](C)(C)C
InChIInChI=1S/C22H41NO8Si/c1-21(2,3)31-20(25)23-16(13-30-22(23,4)5)18(28-14-26-6)19(29-15-27-7)17(24)11-12-32(8,9)10/h16-19,24H,13-15H2,1-10H3/t16-,17+,18-,19-/m0/s1
InChIKeyZGHXMWXIWDVILV-RDGPPVDQSA-N
XLogP2.58
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 (4S)-4-[(1S,2S)-3-hydroxy-1,2-bis(methoxymethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25209602
tert-butyl (4S)-4-[(1S,2S,3R)-3-hydroxy-1,2-bis(methoxymethoxy)pent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25209605
tert-butyl (4S)-4-[(1S,2S,3R)-5-[tert-butyl(dimethyl)silyl]oxy-1,2,3-trihydroxypentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57385687
tert-butyl (4S)-4-[(1S,2S,3S)-3-hydroxy-1,2-bis(methoxymethoxy)pent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135012249
tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S,3R)-1,2,3-tris(methoxymethoxy)pent-4-ynyl]-1,3-oxazolidine-3-carboxylate
CID 135012250
tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S,3S)-1,2,3-tris(methoxymethoxy)pent-4-ynyl]-1,3-oxazolidine-3-carboxylate
CID 135012251
tert-butyl (4S,5S)-4-[(R)-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxyoxolan-2-yl]-hydroxymethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 10624465
tert-butyl (4S)-4-[(1S,2S,3R)-5-[tert-butyl(dimethyl)silyl]oxy-1,2,3-tris(ethoxymethoxy)pentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57385688
tert-butyl (3aS,5S,6R,6aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71817284

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1S,2S,3R)-3-hydroxy-1,2-bis(methoxymethoxy)-5-trimethylsilylpent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1S,2S,3R)-3-hydroxy-1,2-bis(methoxymethoxy)-5-trimethylsilylpent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 25209604) is tert-butyl (4S)-4-[(1S,2S,3R)-3-hydroxy-1,2-bis(methoxymethoxy)-5-trimethylsilylpent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1S,2S,3R)-3-hydroxy-1,2-bis(methoxymethoxy)-5-trimethylsilylpent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1S,2S,3R)-3-hydroxy-1,2-bis(methoxymethoxy)-5-trimethylsilylpent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COCO[C@H]([C@@H](OCOC)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)[C@H](O)C#C[Si](C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1S,2S,3R)-3-hydroxy-1,2-bis(methoxymethoxy)-5-trimethylsilylpent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZGHXMWXIWDVILV-RDGPPVDQSA-N. The full InChI is InChI=1S/C22H41NO8Si/c1-21(2,3)31-20(25)23-16(13-30-22(23,4)5)18(28-14-26-6)19(29-15-27-7)17(24)11-12-32(8,9)10/h16-19,24H,13-15H2,1-10H3/t16-,17+,18-,19-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1S,2S,3R)-3-hydroxy-1,2-bis(methoxymethoxy)-5-trimethylsilylpent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1S,2S,3R)-3-hydroxy-1,2-bis(methoxymethoxy)-5-trimethylsilylpent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 475.66 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1S,2S,3R)-3-hydroxy-1,2-bis(methoxymethoxy)-5-trimethylsilylpent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 25209604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).