[(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl] thiocyanate

C16H29NO3SSi — CID 102451474

IUPAC[(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl] thiocyanate
SMILESC=C[C@@]1(SC#N)COC(C)(C)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H29NO3SSi/c1-9-16(21-12-17)11-18-15(5,6)20-13(16)10-19-22(7,8)14(2,3)4/h9,13H,1,10-11H2,2-8H3/t13-,16-/m1/s1
InChIKeyJPLDYOQDVARFJP-CZUORRHYSA-N
MW343.57 g/mol
LogP4.30
Rot. Bonds5

About [(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl] thiocyanate

[(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl] thiocyanate (PubChem CID 102451474) has the molecular formula C16H29NO3SSi and a molecular weight of 343.57 g/mol. Its IUPAC name is [(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl] thiocyanate.

Molecular Properties

Compound Name[(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl] thiocyanate
PubChem CID102451474
Molecular FormulaC16H29NO3SSi
Molecular Weight343.57 g/mol
Exact Mass343.16
IUPAC Name[(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl] thiocyanate
SMILESC=C[C@@]1(SC#N)COC(C)(C)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H29NO3SSi/c1-9-16(21-12-17)11-18-15(5,6)20-13(16)10-19-22(7,8)14(2,3)4/h9,13H,1,10-11H2,2-8H3/t13-,16-/m1/s1
InChIKeyJPLDYOQDVARFJP-CZUORRHYSA-N
XLogP4.30
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[(4R,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 53360059
tert-butyl-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 10105989
tert-butyl-[[3-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyloxiran-2-yl]buta-1,3-diynyl]-3-methyloxiran-2-yl]methoxy]-dimethylsilane
CID 25224031
tert-butyl-dimethyl-[[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methoxy]silane
CID 14494226
tert-butyl-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxan-4-yl]methoxy]-dimethylsilane
CID 10542271
(4R,5S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-prop-2-enyl-1,3-dioxaspiro[4.5]decan-6-ol
CID 11793548
(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 14283028
2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 138967635
(2S,3R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-5-prop-2-enyloxolan-3-ol
CID 57385207
2-[(3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile
CID 15511184
tert-butyl-[[(4S,5S)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 11196521
tert-butyl-[[(1S,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]methoxy]-dimethylsilane
CID 102183768

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl] thiocyanate?
The IUPAC name of [(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl] thiocyanate (CID 102451474) is [(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl] thiocyanate.
What is the SMILES notation for [(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl] thiocyanate?
The canonical SMILES for [(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl] thiocyanate is C=C[C@@]1(SC#N)COC(C)(C)O[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl] thiocyanate?
The InChIKey is JPLDYOQDVARFJP-CZUORRHYSA-N. The full InChI is InChI=1S/C16H29NO3SSi/c1-9-16(21-12-17)11-18-15(5,6)20-13(16)10-19-22(7,8)14(2,3)4/h9,13H,1,10-11H2,2-8H3/t13-,16-/m1/s1.
What are the key properties of [(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl] thiocyanate?
[(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl] thiocyanate has a molecular weight of 343.57 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-2,2-dimethyl-1,3-dioxan-5-yl] thiocyanate is sourced from PubChem (CID 102451474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).