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

C21H44O4Si2 — CID 11825882

IUPACethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O4Si2/c1-13-23-19(22)16-14-15-18(25-27(11,12)21(6,7)8)17(2)24-26(9,10)20(3,4)5/h14,16-18H,13,15H2,1-12H3/b16-14+/t17-,18-/m1/s1
InChIKeyAUHWWTYOBNAJDB-JPHOHROUSA-N
MW416.75 g/mol
LogP6.30
Rot. Bonds9

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

ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate (PubChem CID 11825882) has the molecular formula C21H44O4Si2 and a molecular weight of 416.75 g/mol. Its IUPAC name is ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate
PubChem CID11825882
Molecular FormulaC21H44O4Si2
Molecular Weight416.75 g/mol
Exact Mass416.28
IUPAC Nameethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O4Si2/c1-13-23-19(22)16-14-15-18(25-27(11,12)21(6,7)8)17(2)24-26(9,10)20(3,4)5/h14,16-18H,13,15H2,1-12H3/b16-14+/t17-,18-/m1/s1
InChIKeyAUHWWTYOBNAJDB-JPHOHROUSA-N
XLogP6.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.75
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate?
The IUPAC name of ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate (CID 11825882) is ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate.
What is the SMILES notation for ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate?
The canonical SMILES for ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate is CCOC(=O)/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate?
The InChIKey is AUHWWTYOBNAJDB-JPHOHROUSA-N. The full InChI is InChI=1S/C21H44O4Si2/c1-13-23-19(22)16-14-15-18(25-27(11,12)21(6,7)8)17(2)24-26(9,10)20(3,4)5/h14,16-18H,13,15H2,1-12H3/b16-14+/t17-,18-/m1/s1.
What are the key properties of ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate?
ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate has a molecular weight of 416.75 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate is sourced from PubChem (CID 11825882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).