tert-butyl-[3-[2-(methoxymethylidene)-1-adamantyl]-5-(trideuteriomethoxy)phenoxy]-dimethylsilane

C25H38O3Si — CID 90859093

IUPACtert-butyl-[3-[2-(methoxymethylidene)-1-adamantyl]-5-(trideuteriomethoxy)phenoxy]-dimethylsilane
SMILES[2H]C([2H])([2H])Oc1cc(O[Si](C)(C)C(C)(C)C)cc(C23CC4CC(CC(C4)C2=COC)C3)c1
InChIInChI=1S/C25H38O3Si/c1-24(2,3)29(6,7)28-22-12-20(11-21(13-22)27-5)25-14-17-8-18(15-25)10-19(9-17)23(25)16-26-4/h11-13,16-19H,8-10,14-15H2,1-7H3/i5D3
InChIKeyLGNKJBDYVWCFSK-VPYROQPTSA-N
MW417.68 g/mol
LogP6.69
Rot. Bonds6

About tert-butyl-[3-[2-(methoxymethylidene)-1-adamantyl]-5-(trideuteriomethoxy)phenoxy]-dimethylsilane

tert-butyl-[3-[2-(methoxymethylidene)-1-adamantyl]-5-(trideuteriomethoxy)phenoxy]-dimethylsilane (PubChem CID 90859093) has the molecular formula C25H38O3Si and a molecular weight of 417.68 g/mol. Its IUPAC name is tert-butyl-[3-[2-(methoxymethylidene)-1-adamantyl]-5-(trideuteriomethoxy)phenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[2-(methoxymethylidene)-1-adamantyl]-5-(trideuteriomethoxy)phenoxy]-dimethylsilane
PubChem CID90859093
Molecular FormulaC25H38O3Si
Molecular Weight417.68 g/mol
Exact Mass417.28
IUPAC Nametert-butyl-[3-[2-(methoxymethylidene)-1-adamantyl]-5-(trideuteriomethoxy)phenoxy]-dimethylsilane
SMILES[2H]C([2H])([2H])Oc1cc(O[Si](C)(C)C(C)(C)C)cc(C23CC4CC(CC(C4)C2=COC)C3)c1
InChIInChI=1S/C25H38O3Si/c1-24(2,3)29(6,7)28-22-12-20(11-21(13-22)27-5)25-14-17-8-18(15-25)10-19(9-17)23(25)16-26-4/h11-13,16-19H,8-10,14-15H2,1-7H3/i5D3
InChIKeyLGNKJBDYVWCFSK-VPYROQPTSA-N
XLogP6.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.68
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(1S,4S,5S)-4-[4-[butyl(dimethyl)silyl]-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
CID 155678997
[(1S,4S,5S)-4-[4-[hexyl(dimethyl)silyl]-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
CID 155679008
[3-(1-Adamantyl)-5-methoxy-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate
CID 162407443
1,3-Ditert-butyl-5-[2-(3,5-dimethoxyphenyl)ethyl]benzene
CID 172461020
1,3-ditert-butyl-5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzene
CID 172462234
[(1R,2S)-1-[3,5-dimethoxy-4-[(4S)-oct-1-en-4-yl]phenyl]-2-methylpent-4-enoxy]-triethylsilane
CID 11305727
tert-butyl-[(1R,2S)-2-(3,5-dimethoxyphenyl)cyclohexyl]oxy-dimethylsilane
CID 132967115
tert-butyl-[(1R,2S)-2-(3-methoxyphenyl)cyclohexyl]oxy-dimethylsilane
CID 132967116
[3-[2-Adamantylidene(methoxy)methyl]phenoxy]-tert-butyl-dimethylsilane
CID 11574544
2-Fluoro-1,3-dimethoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 21263652
1-(2,4-Dimethoxyphenyl)adamantane
CID 23741844
(4aS,4bR,10bR,12aS)-8,10-dimethoxy-1,4a,10b-trimethyl-3,4,4b,5,6,11,12,12a-octahydrochrysene
CID 12135461

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[2-(methoxymethylidene)-1-adamantyl]-5-(trideuteriomethoxy)phenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[3-[2-(methoxymethylidene)-1-adamantyl]-5-(trideuteriomethoxy)phenoxy]-dimethylsilane (CID 90859093) is tert-butyl-[3-[2-(methoxymethylidene)-1-adamantyl]-5-(trideuteriomethoxy)phenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-[2-(methoxymethylidene)-1-adamantyl]-5-(trideuteriomethoxy)phenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[3-[2-(methoxymethylidene)-1-adamantyl]-5-(trideuteriomethoxy)phenoxy]-dimethylsilane is [2H]C([2H])([2H])Oc1cc(O[Si](C)(C)C(C)(C)C)cc(C23CC4CC(CC(C4)C2=COC)C3)c1.
What is the InChIKey of tert-butyl-[3-[2-(methoxymethylidene)-1-adamantyl]-5-(trideuteriomethoxy)phenoxy]-dimethylsilane?
The InChIKey is LGNKJBDYVWCFSK-VPYROQPTSA-N. The full InChI is InChI=1S/C25H38O3Si/c1-24(2,3)29(6,7)28-22-12-20(11-21(13-22)27-5)25-14-17-8-18(15-25)10-19(9-17)23(25)16-26-4/h11-13,16-19H,8-10,14-15H2,1-7H3/i5D3.
What are the key properties of tert-butyl-[3-[2-(methoxymethylidene)-1-adamantyl]-5-(trideuteriomethoxy)phenoxy]-dimethylsilane?
tert-butyl-[3-[2-(methoxymethylidene)-1-adamantyl]-5-(trideuteriomethoxy)phenoxy]-dimethylsilane has a molecular weight of 417.68 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[2-(methoxymethylidene)-1-adamantyl]-5-(trideuteriomethoxy)phenoxy]-dimethylsilane is sourced from PubChem (CID 90859093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).