tert-butyl-[2-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethoxy]-dimethylsilane

C19H37IO3Si — CID 11134460

IUPACtert-butyl-[2-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethoxy]-dimethylsilane
SMILESC/C(=C/CI)[C@@H]1OC(C)(C)O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C19H37IO3Si/c1-14(10-12-20)17-15(2)16(22-19(6,7)23-17)11-13-21-24(8,9)18(3,4)5/h10,15-17H,11-13H2,1-9H3/b14-10-/t15-,16-,17-/m0/s1
InChIKeyQPHVGOWAMNVJRX-XZUCYQPYSA-N
MW468.49 g/mol
LogP5.94
Rot. Bonds6

About tert-butyl-[2-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethoxy]-dimethylsilane

tert-butyl-[2-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethoxy]-dimethylsilane (PubChem CID 11134460) has the molecular formula C19H37IO3Si and a molecular weight of 468.49 g/mol. Its IUPAC name is tert-butyl-[2-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethoxy]-dimethylsilane
PubChem CID11134460
Molecular FormulaC19H37IO3Si
Molecular Weight468.49 g/mol
Exact Mass468.16
IUPAC Nametert-butyl-[2-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethoxy]-dimethylsilane
SMILESC/C(=C/CI)[C@@H]1OC(C)(C)O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C19H37IO3Si/c1-14(10-12-20)17-15(2)16(22-19(6,7)23-17)11-13-21-24(8,9)18(3,4)5/h10,15-17H,11-13H2,1-9H3/b14-10-/t15-,16-,17-/m0/s1
InChIKeyQPHVGOWAMNVJRX-XZUCYQPYSA-N
XLogP5.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[2-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethoxy]-dimethylsilane (CID 11134460) is tert-butyl-[2-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethoxy]-dimethylsilane is C/C(=C/CI)[C@@H]1OC(C)(C)O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of tert-butyl-[2-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethoxy]-dimethylsilane?
The InChIKey is QPHVGOWAMNVJRX-XZUCYQPYSA-N. The full InChI is InChI=1S/C19H37IO3Si/c1-14(10-12-20)17-15(2)16(22-19(6,7)23-17)11-13-21-24(8,9)18(3,4)5/h10,15-17H,11-13H2,1-9H3/b14-10-/t15-,16-,17-/m0/s1.
What are the key properties of tert-butyl-[2-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethoxy]-dimethylsilane?
tert-butyl-[2-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethoxy]-dimethylsilane has a molecular weight of 468.49 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]ethoxy]-dimethylsilane is sourced from PubChem (CID 11134460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).