tert-butyl-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-enoxy]-dimethylsilane

C21H44O2S2Si2 — CID 11351379

IUPACtert-butyl-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-enoxy]-dimethylsilane
SMILESC=C[C@@H](C1SCCCS1)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O2S2Si2/c1-12-17(19-24-14-13-15-25-19)18(23-27(10,11)21(5,6)7)16-22-26(8,9)20(2,3)4/h12,17-19H,1,13-16H2,2-11H3/t17-,18+/m1/s1
InChIKeyQAMJJDSCDMHNSL-MSOLQXFVSA-N
MW448.89 g/mol
LogP7.40
Rot. Bonds8

About tert-butyl-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-enoxy]-dimethylsilane

tert-butyl-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-enoxy]-dimethylsilane (PubChem CID 11351379) has the molecular formula C21H44O2S2Si2 and a molecular weight of 448.89 g/mol. Its IUPAC name is tert-butyl-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-enoxy]-dimethylsilane
PubChem CID11351379
Molecular FormulaC21H44O2S2Si2
Molecular Weight448.89 g/mol
Exact Mass448.23
IUPAC Nametert-butyl-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-enoxy]-dimethylsilane
SMILESC=C[C@@H](C1SCCCS1)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O2S2Si2/c1-12-17(19-24-14-13-15-25-19)18(23-27(10,11)21(5,6)7)16-22-26(8,9)20(2,3)4/h12,17-19H,1,13-16H2,2-11H3/t17-,18+/m1/s1
InChIKeyQAMJJDSCDMHNSL-MSOLQXFVSA-N
XLogP7.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.89
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-enoxy]-dimethylsilane (CID 11351379) is tert-butyl-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-enoxy]-dimethylsilane is C=C[C@@H](C1SCCCS1)[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-enoxy]-dimethylsilane?
The InChIKey is QAMJJDSCDMHNSL-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H44O2S2Si2/c1-12-17(19-24-14-13-15-25-19)18(23-27(10,11)21(5,6)7)16-22-26(8,9)20(2,3)4/h12,17-19H,1,13-16H2,2-11H3/t17-,18+/m1/s1.
What are the key properties of tert-butyl-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-enoxy]-dimethylsilane?
tert-butyl-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-enoxy]-dimethylsilane has a molecular weight of 448.89 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-enoxy]-dimethylsilane is sourced from PubChem (CID 11351379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).