tert-butyl-dimethyl-[[(6S)-6-(1-phenylprop-2-ynoxy)-3,6-dihydro-2H-pyran-2-yl]methoxy]silane

C21H30O3Si — CID 6612656

IUPACtert-butyl-dimethyl-[[(6S)-6-(1-phenylprop-2-ynoxy)-3,6-dihydro-2H-pyran-2-yl]methoxy]silane
SMILESC#CC(O[C@@H]1C=CCC(CO[Si](C)(C)C(C)(C)C)O1)c1ccccc1
InChIInChI=1S/C21H30O3Si/c1-7-19(17-12-9-8-10-13-17)24-20-15-11-14-18(23-20)16-22-25(5,6)21(2,3)4/h1,8-13,15,18-20H,14,16H2,2-6H3/t18?,19?,20-/m1/s1
InChIKeyMHFHYVRGAGJUBV-SOAGJPPSSA-N
MW358.55 g/mol
LogP5.07
Rot. Bonds6

About tert-butyl-dimethyl-[[(6S)-6-(1-phenylprop-2-ynoxy)-3,6-dihydro-2H-pyran-2-yl]methoxy]silane

tert-butyl-dimethyl-[[(6S)-6-(1-phenylprop-2-ynoxy)-3,6-dihydro-2H-pyran-2-yl]methoxy]silane (PubChem CID 6612656) has the molecular formula C21H30O3Si and a molecular weight of 358.55 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[(6S)-6-(1-phenylprop-2-ynoxy)-3,6-dihydro-2H-pyran-2-yl]methoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[[(6S)-6-(1-phenylprop-2-ynoxy)-3,6-dihydro-2H-pyran-2-yl]methoxy]silane
PubChem CID6612656
Molecular FormulaC21H30O3Si
Molecular Weight358.55 g/mol
Exact Mass358.20
IUPAC Nametert-butyl-dimethyl-[[(6S)-6-(1-phenylprop-2-ynoxy)-3,6-dihydro-2H-pyran-2-yl]methoxy]silane
SMILESC#CC(O[C@@H]1C=CCC(CO[Si](C)(C)C(C)(C)C)O1)c1ccccc1
InChIInChI=1S/C21H30O3Si/c1-7-19(17-12-9-8-10-13-17)24-20-15-11-14-18(23-20)16-22-25(5,6)21(2,3)4/h1,8-13,15,18-20H,14,16H2,2-6H3/t18?,19?,20-/m1/s1
InChIKeyMHFHYVRGAGJUBV-SOAGJPPSSA-N
XLogP5.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxy-4-(1-phenylprop-2-ynoxy)oxolan-3-ol
CID 174923210
tert-butyl-dimethyl-[[(2S,5R)-5-phenylsulfanyloxolan-2-yl]methoxy]silane
CID 102383882
trans-(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylcyclohexan-1-ol
CID 152761562
tert-butyl-[2-[cyclohexylmethoxy(dimethyl)silyl]-2-methyl-1-phenylpropoxy]-dimethylsilane
CID 18922427
tert-butyl-[(3S)-5-[tert-butyl(dimethyl)silyl]oxypent-1-yn-3-yl]oxy-diphenylsilane
CID 155932039
tert-butyl-[[(2R,4S,5S,6R)-4,5-dibromo-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-dimethylsilane
CID 10505813
2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethanamine
CID 11459395
(3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 154429024
(1R,2R,3R)-N-benzyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylcyclohexan-1-amine
CID 22885654
tert-butyl-[[(2S,4S,6R)-4-(methoxymethoxy)-6-phenyloxan-2-yl]methoxy]-dimethylsilane
CID 166448933
1-(2-ethoxypropan-2-yloxy)prop-2-ynylbenzene
CID 135072184
2-methyl-1-(1-phenylprop-2-ynoxy)propan-2-ol
CID 174922724

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[[(6S)-6-(1-phenylprop-2-ynoxy)-3,6-dihydro-2H-pyran-2-yl]methoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[[(6S)-6-(1-phenylprop-2-ynoxy)-3,6-dihydro-2H-pyran-2-yl]methoxy]silane (CID 6612656) is tert-butyl-dimethyl-[[(6S)-6-(1-phenylprop-2-ynoxy)-3,6-dihydro-2H-pyran-2-yl]methoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[[(6S)-6-(1-phenylprop-2-ynoxy)-3,6-dihydro-2H-pyran-2-yl]methoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[[(6S)-6-(1-phenylprop-2-ynoxy)-3,6-dihydro-2H-pyran-2-yl]methoxy]silane is C#CC(O[C@@H]1C=CCC(CO[Si](C)(C)C(C)(C)C)O1)c1ccccc1.
What is the InChIKey of tert-butyl-dimethyl-[[(6S)-6-(1-phenylprop-2-ynoxy)-3,6-dihydro-2H-pyran-2-yl]methoxy]silane?
The InChIKey is MHFHYVRGAGJUBV-SOAGJPPSSA-N. The full InChI is InChI=1S/C21H30O3Si/c1-7-19(17-12-9-8-10-13-17)24-20-15-11-14-18(23-20)16-22-25(5,6)21(2,3)4/h1,8-13,15,18-20H,14,16H2,2-6H3/t18?,19?,20-/m1/s1.
What are the key properties of tert-butyl-dimethyl-[[(6S)-6-(1-phenylprop-2-ynoxy)-3,6-dihydro-2H-pyran-2-yl]methoxy]silane?
tert-butyl-dimethyl-[[(6S)-6-(1-phenylprop-2-ynoxy)-3,6-dihydro-2H-pyran-2-yl]methoxy]silane has a molecular weight of 358.55 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[[(6S)-6-(1-phenylprop-2-ynoxy)-3,6-dihydro-2H-pyran-2-yl]methoxy]silane is sourced from PubChem (CID 6612656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).