ethyl (5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-8-en-2-ynoate

C23H44O4Si2 — CID 10950270

IUPACethyl (5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-8-en-2-ynoate
SMILESC=C[C@H](C[C@@H](CC#CC(=O)OCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O4Si2/c1-13-19(26-28(9,10)22(3,4)5)18-20(16-15-17-21(24)25-14-2)27-29(11,12)23(6,7)8/h13,19-20H,1,14,16,18H2,2-12H3/t19-,20-/m1/s1
InChIKeyDAQMUGZAVPNTJH-WOJBJXKFSA-N
MW440.77 g/mol
LogP6.30
Rot. Bonds9

About ethyl (5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-8-en-2-ynoate

ethyl (5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-8-en-2-ynoate (PubChem CID 10950270) has the molecular formula C23H44O4Si2 and a molecular weight of 440.77 g/mol. Its IUPAC name is ethyl (5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-8-en-2-ynoate.

Molecular Properties

Compound Nameethyl (5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-8-en-2-ynoate
PubChem CID10950270
Molecular FormulaC23H44O4Si2
Molecular Weight440.77 g/mol
Exact Mass440.28
IUPAC Nameethyl (5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-8-en-2-ynoate
SMILESC=C[C@H](C[C@@H](CC#CC(=O)OCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O4Si2/c1-13-19(26-28(9,10)22(3,4)5)18-20(16-15-17-21(24)25-14-2)27-29(11,12)23(6,7)8/h13,19-20H,1,14,16,18H2,2-12H3/t19-,20-/m1/s1
InChIKeyDAQMUGZAVPNTJH-WOJBJXKFSA-N
XLogP6.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.77
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-8-en-2-ynoate?
The IUPAC name of ethyl (5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-8-en-2-ynoate (CID 10950270) is ethyl (5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-8-en-2-ynoate.
What is the SMILES notation for ethyl (5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-8-en-2-ynoate?
The canonical SMILES for ethyl (5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-8-en-2-ynoate is C=C[C@H](C[C@@H](CC#CC(=O)OCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-8-en-2-ynoate?
The InChIKey is DAQMUGZAVPNTJH-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H44O4Si2/c1-13-19(26-28(9,10)22(3,4)5)18-20(16-15-17-21(24)25-14-2)27-29(11,12)23(6,7)8/h13,19-20H,1,14,16,18H2,2-12H3/t19-,20-/m1/s1.
What are the key properties of ethyl (5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-8-en-2-ynoate?
ethyl (5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-8-en-2-ynoate has a molecular weight of 440.77 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 (5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]non-8-en-2-ynoate is sourced from PubChem (CID 10950270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).