2-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-dimethylsilane

C18H34O3Si — CID 101063399

IUPAC2-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-dimethylsilane
SMILESC=C/C=C/[C@H]1COC(C)(C)O[C@@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-9-10-11-15-14-19-18(5,6)21-16(15)12-13-20-22(7,8)17(2,3)4/h9-11,15-16H,1,12-14H2,2-8H3/b11-10+/t15-,16+/m0/s1
InChIKeyCKVHWSJNFTVOIW-ZBYDSPNZSA-N
MW326.55 g/mol
LogP4.91
Rot. Bonds6

About 2-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-dimethylsilane

2-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-dimethylsilane (PubChem CID 101063399) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is 2-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name2-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-dimethylsilane
PubChem CID101063399
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name2-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-dimethylsilane
SMILESC=C/C=C/[C@H]1COC(C)(C)O[C@@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-9-10-11-15-14-19-18(5,6)21-16(15)12-13-20-22(7,8)17(2,3)4/h9-11,15-16H,1,12-14H2,2-8H3/b11-10+/t15-,16+/m0/s1
InChIKeyCKVHWSJNFTVOIW-ZBYDSPNZSA-N
XLogP4.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tri(propan-2-yl)-[(1R)-1-[(4R,5S)-2,2,4-trimethyl-1,3-dioxan-5-yl]but-3-enoxy]silane
CID 10498503
tri(propan-2-yl)-[(1R)-1-[(4S,5S)-2,2,4-trimethyl-1,3-dioxan-5-yl]but-3-enoxy]silane
CID 10642035
tri(propan-2-yl)-[(1S)-1-[(4R,5S)-2,2,4-trimethyl-1,3-dioxan-5-yl]but-3-enoxy]silane
CID 10689649
tri(propan-2-yl)-[(1S)-1-[(4S,5S)-2,2,4-trimethyl-1,3-dioxan-5-yl]but-3-enoxy]silane
CID 10784517
(E)-3-[(4R,5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-5-yl]prop-2-en-1-ol
CID 10871251
tert-butyl-[[(4R,5R)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-yl]methoxy]-dimethylsilane
CID 11012044
tert-butyl-[2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-dimethylsilane
CID 11130387
tert-butyl-dimethyl-[(Z)-9-(oxan-2-yloxy)non-6-en-2-yl]oxysilane
CID 11760091
tert-butyl-[(1E,3S,4R,5E,7R)-4,7-dimethyl-8-(oxan-2-yloxy)-1-trimethylsilylocta-1,5-dien-3-yl]oxy-dimethylsilane
CID 71489546
tert-butyl-dimethyl-[(Z,2R)-9-(oxan-2-yloxy)non-6-en-2-yl]oxysilane
CID 101714720
tert-butyl-dimethyl-[(Z,2S)-9-(oxan-2-yloxy)non-6-en-2-yl]oxysilane
CID 101714721
Tert-butyl-[2-(2,2-dimethyl-1,3-dioxan-5-yl)-5-methylcyclohexa-1,4-dien-1-yl]oxy-dimethylsilane
CID 102468563

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-dimethylsilane?
The IUPAC name of 2-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-dimethylsilane (CID 101063399) is 2-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 2-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 2-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-dimethylsilane is C=C/C=C/[C@H]1COC(C)(C)O[C@@H]1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-dimethylsilane?
The InChIKey is CKVHWSJNFTVOIW-ZBYDSPNZSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-9-10-11-15-14-19-18(5,6)21-16(15)12-13-20-22(7,8)17(2,3)4/h9-11,15-16H,1,12-14H2,2-8H3/b11-10+/t15-,16+/m0/s1.
What are the key properties of 2-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-dimethylsilane?
2-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-dimethylsilane has a molecular weight of 326.55 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 101063399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).