[tert-butyl(dimethyl)silyl] 2-[(2S,3R,6R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-2-methyl-3,6-dihydro-2H-pyran-6-yl]acetate

C22H42O5Si2 — CID 134882842

IUPAC[tert-butyl(dimethyl)silyl] 2-[(2S,3R,6R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-2-methyl-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESC=C(O[C@@H]1C=C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O5Si2/c1-16-19(25-17(2)26-28(9,10)21(3,4)5)14-13-18(24-16)15-20(23)27-29(11,12)22(6,7)8/h13-14,16,18-19H,2,15H2,1,3-12H3/t16-,18-,19+/m0/s1
InChIKeyPBNYWFZUSDCALX-YTQUADARSA-N
MW442.75 g/mol
LogP6.15
Rot. Bonds7

About [tert-butyl(dimethyl)silyl] 2-[(2S,3R,6R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-2-methyl-3,6-dihydro-2H-pyran-6-yl]acetate

[tert-butyl(dimethyl)silyl] 2-[(2S,3R,6R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-2-methyl-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 134882842) has the molecular formula C22H42O5Si2 and a molecular weight of 442.75 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] 2-[(2S,3R,6R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-2-methyl-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] 2-[(2S,3R,6R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-2-methyl-3,6-dihydro-2H-pyran-6-yl]acetate
PubChem CID134882842
Molecular FormulaC22H42O5Si2
Molecular Weight442.75 g/mol
Exact Mass442.26
IUPAC Name[tert-butyl(dimethyl)silyl] 2-[(2S,3R,6R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-2-methyl-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESC=C(O[C@@H]1C=C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O5Si2/c1-16-19(25-17(2)26-28(9,10)21(3,4)5)14-13-18(24-16)15-20(23)27-29(11,12)22(6,7)8/h13-14,16,18-19H,2,15H2,1,3-12H3/t16-,18-,19+/m0/s1
InChIKeyPBNYWFZUSDCALX-YTQUADARSA-N
XLogP6.15
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.75
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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(dimethyl)silyl] 2-[(2R,3S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-2-[1-[tert-butyl(dimethyl)silyl]oxyethenoxymethyl]-3,6-dihydro-2H-pyran-6-yl]acetate
CID 134882732
[tert-butyl(dimethyl)silyl] 2-[(3S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-3,6-dihydro-2H-pyran-6-yl]acetate
CID 134882930
[tert-butyl(dimethyl)silyl] 2-[(2S,3R,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-2-methyl-3,6-dihydro-2H-pyran-6-yl]acetate
CID 134882974
dimethyl (3R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexa-1,4-diene-1,2-dicarboxylate
CID 21668237
[(2R,3R,6S)-3-triethylsilyloxy-2-(2-triethylsilylprop-2-enyl)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 101143423
Methyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-methoxycyclohexa-2,4-diene-1-carboxylate
CID 175917440
methyl (E)-5-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 10570411
[(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-prop-2-enoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10854812
[(2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl] propanoate
CID 10871545
[(2R,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-triethylsilylethenyl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 11270268
[(2R,3S,6R,7S)-6-acetyloxy-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7-tetrahydrooxepin-3-yl] acetate
CID 11755802
[tert-butyl(dimethyl)silyl] 2-[(2R,6S)-2-methyl-3,6-dihydro-2H-pyran-6-yl]acetate
CID 11832485

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl] 2-[(2S,3R,6R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-2-methyl-3,6-dihydro-2H-pyran-6-yl]acetate?
The IUPAC name of [tert-butyl(dimethyl)silyl] 2-[(2S,3R,6R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-2-methyl-3,6-dihydro-2H-pyran-6-yl]acetate (CID 134882842) is [tert-butyl(dimethyl)silyl] 2-[(2S,3R,6R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-2-methyl-3,6-dihydro-2H-pyran-6-yl]acetate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] 2-[(2S,3R,6R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-2-methyl-3,6-dihydro-2H-pyran-6-yl]acetate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] 2-[(2S,3R,6R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-2-methyl-3,6-dihydro-2H-pyran-6-yl]acetate is C=C(O[C@@H]1C=C[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [tert-butyl(dimethyl)silyl] 2-[(2S,3R,6R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-2-methyl-3,6-dihydro-2H-pyran-6-yl]acetate?
The InChIKey is PBNYWFZUSDCALX-YTQUADARSA-N. The full InChI is InChI=1S/C22H42O5Si2/c1-16-19(25-17(2)26-28(9,10)21(3,4)5)14-13-18(24-16)15-20(23)27-29(11,12)22(6,7)8/h13-14,16,18-19H,2,15H2,1,3-12H3/t16-,18-,19+/m0/s1.
What are the key properties of [tert-butyl(dimethyl)silyl] 2-[(2S,3R,6R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-2-methyl-3,6-dihydro-2H-pyran-6-yl]acetate?
[tert-butyl(dimethyl)silyl] 2-[(2S,3R,6R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-2-methyl-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 442.75 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] 2-[(2S,3R,6R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-2-methyl-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 134882842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).