ethyl (E,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohex-2-enoate

C20H40O5Si2 — CID 11026122

IUPACethyl (E,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O5Si2/c1-12-23-18(22)14-13-16(24-26(8,9)19(2,3)4)17(15-21)25-27(10,11)20(5,6)7/h13-17H,12H2,1-11H3/b14-13+/t16-,17-/m1/s1
InChIKeyNVKHQXUKTCEZMF-UEWLMQCVSA-N
MW416.71 g/mol
LogP5.09
Rot. Bonds9

About ethyl (E,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohex-2-enoate

ethyl (E,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohex-2-enoate (PubChem CID 11026122) has the molecular formula C20H40O5Si2 and a molecular weight of 416.71 g/mol. Its IUPAC name is ethyl (E,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohex-2-enoate
PubChem CID11026122
Molecular FormulaC20H40O5Si2
Molecular Weight416.71 g/mol
Exact Mass416.24
IUPAC Nameethyl (E,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O5Si2/c1-12-23-18(22)14-13-16(24-26(8,9)19(2,3)4)17(15-21)25-27(10,11)20(5,6)7/h13-17H,12H2,1-11H3/b14-13+/t16-,17-/m1/s1
InChIKeyNVKHQXUKTCEZMF-UEWLMQCVSA-N
XLogP5.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.71
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienedioate
CID 10838660
ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate
CID 11825882
tert-butyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-oxohept-2-enoate
CID 15384703
methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxohex-2-enoate
CID 46189512
ethyl (E,5R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhex-2-enoate
CID 49788313
ethyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-oxoocta-2,4-dienoate
CID 101375474
[Tert-butyl(dimethyl)silyl] 3-(3-oxoprop-1-enyl)oxirane-2-carboperoxoate
CID 124024334
(E,3R,4R)-4-methyl-6-(6-oxo-2,3-dihydropyran-2-yl)-3,4-bis(triethylsilyloxy)hex-5-enal
CID 134832154
[(E,2S)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] (E,5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxyhex-2-enoate
CID 58599701
[6-[(2-Methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] 5-[3-[tert-butyl(dimethyl)silyl]oxybutanoyloxy]hex-2-enoate
CID 72967965
[(2S)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-en-2-yl] (5S)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutanoyl]oxyhex-2-enoate
CID 91046523
tert-butyl (E,5S,6S)-6-methyl-7-oxo-5-triethylsilyloxyhept-2-enoate
CID 141524567

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohex-2-enoate?
The IUPAC name of ethyl (E,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohex-2-enoate (CID 11026122) is ethyl (E,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohex-2-enoate.
What is the SMILES notation for ethyl (E,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohex-2-enoate?
The canonical SMILES for ethyl (E,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohex-2-enoate is CCOC(=O)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohex-2-enoate?
The InChIKey is NVKHQXUKTCEZMF-UEWLMQCVSA-N. The full InChI is InChI=1S/C20H40O5Si2/c1-12-23-18(22)14-13-16(24-26(8,9)19(2,3)4)17(15-21)25-27(10,11)20(5,6)7/h13-17H,12H2,1-11H3/b14-13+/t16-,17-/m1/s1.
What are the key properties of ethyl (E,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohex-2-enoate?
ethyl (E,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohex-2-enoate has a molecular weight of 416.71 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohex-2-enoate is sourced from PubChem (CID 11026122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).