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

C21H40O5Si2 — CID 134882930

IUPAC[tert-butyl(dimethyl)silyl] 2-[(3S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-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)OC1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O5Si2/c1-16(25-27(8,9)20(2,3)4)24-18-13-12-17(23-15-18)14-19(22)26-28(10,11)21(5,6)7/h12-13,17-18H,1,14-15H2,2-11H3/t17-,18+/m1/s1
InChIKeyWHGKBXLLCWDFHW-MSOLQXFVSA-N
MW428.72 g/mol
LogP5.76
Rot. Bonds7

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

[tert-butyl(dimethyl)silyl] 2-[(3S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 134882930) has the molecular formula C21H40O5Si2 and a molecular weight of 428.72 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] 2-[(3S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] 2-[(3S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-3,6-dihydro-2H-pyran-6-yl]acetate
PubChem CID134882930
Molecular FormulaC21H40O5Si2
Molecular Weight428.72 g/mol
Exact Mass428.24
IUPAC Name[tert-butyl(dimethyl)silyl] 2-[(3S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-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)OC1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O5Si2/c1-16(25-27(8,9)20(2,3)4)24-18-13-12-17(23-15-18)14-19(22)26-28(10,11)21(5,6)7/h12-13,17-18H,1,14-15H2,2-11H3/t17-,18+/m1/s1
InChIKeyWHGKBXLLCWDFHW-MSOLQXFVSA-N
XLogP5.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.72
LogP ≤ 55.76
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-[(2S,3R,6R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-2-methyl-3,6-dihydro-2H-pyran-6-yl]acetate
CID 134882842
[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-[(3S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-3,6-dihydro-2H-pyran-6-yl]acetate?
The IUPAC name of [tert-butyl(dimethyl)silyl] 2-[(3S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-3,6-dihydro-2H-pyran-6-yl]acetate (CID 134882930) is [tert-butyl(dimethyl)silyl] 2-[(3S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-3,6-dihydro-2H-pyran-6-yl]acetate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] 2-[(3S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-3,6-dihydro-2H-pyran-6-yl]acetate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] 2-[(3S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-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)OC1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [tert-butyl(dimethyl)silyl] 2-[(3S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-3,6-dihydro-2H-pyran-6-yl]acetate?
The InChIKey is WHGKBXLLCWDFHW-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H40O5Si2/c1-16(25-27(8,9)20(2,3)4)24-18-13-12-17(23-15-18)14-19(22)26-28(10,11)21(5,6)7/h12-13,17-18H,1,14-15H2,2-11H3/t17-,18+/m1/s1.
What are the key properties of [tert-butyl(dimethyl)silyl] 2-[(3S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-3,6-dihydro-2H-pyran-6-yl]acetate?
[tert-butyl(dimethyl)silyl] 2-[(3S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 428.72 g/mol, XLogP of 5.76, 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-[(3S,6S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethenoxy]-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 134882930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).