tert-butyl-[(2R)-2-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-2-yl]oxy-dimethylsilane

C21H38O5Si — CID 134839745

IUPACtert-butyl-[(2R)-2-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-2-yl]oxy-dimethylsilane
SMILESC#C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1[C@H](CC=C)OCOC
InChIInChI=1S/C21H38O5Si/c1-12-14-16(23-15-22-9)17-18(25-20(6,7)24-17)21(8,13-2)26-27(10,11)19(3,4)5/h2,12,16-18H,1,14-15H2,3-11H3/t16-,17+,18+,21+/m0/s1
InChIKeyQJJOILNGGSVSSK-XKGFGPFHSA-N
MW398.62 g/mol
LogP4.49
Rot. Bonds9

About tert-butyl-[(2R)-2-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-2-yl]oxy-dimethylsilane

tert-butyl-[(2R)-2-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-2-yl]oxy-dimethylsilane (PubChem CID 134839745) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is tert-butyl-[(2R)-2-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R)-2-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-2-yl]oxy-dimethylsilane
PubChem CID134839745
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Nametert-butyl-[(2R)-2-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-2-yl]oxy-dimethylsilane
SMILESC#C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1[C@H](CC=C)OCOC
InChIInChI=1S/C21H38O5Si/c1-12-14-16(23-15-22-9)17-18(25-20(6,7)24-17)21(8,13-2)26-27(10,11)19(3,4)5/h2,12,16-18H,1,14-15H2,3-11H3/t16-,17+,18+,21+/m0/s1
InChIKeyQJJOILNGGSVSSK-XKGFGPFHSA-N
XLogP4.49
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-2-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2R)-2-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-2-yl]oxy-dimethylsilane (CID 134839745) is tert-butyl-[(2R)-2-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R)-2-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R)-2-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-2-yl]oxy-dimethylsilane is C#C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1[C@H](CC=C)OCOC.
What is the InChIKey of tert-butyl-[(2R)-2-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-2-yl]oxy-dimethylsilane?
The InChIKey is QJJOILNGGSVSSK-XKGFGPFHSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-12-14-16(23-15-22-9)17-18(25-20(6,7)24-17)21(8,13-2)26-27(10,11)19(3,4)5/h2,12,16-18H,1,14-15H2,3-11H3/t16-,17+,18+,21+/m0/s1.
What are the key properties of tert-butyl-[(2R)-2-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-2-yl]oxy-dimethylsilane?
tert-butyl-[(2R)-2-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-2-yl]oxy-dimethylsilane has a molecular weight of 398.62 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-2-[(4R,5R)-5-[(1S)-1-(methoxymethoxy)but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-yn-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 134839745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).