(2E,4S,5S,6E)-4,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienal

C26H54O4Si3 — CID 10052206

IUPAC(2E,4S,5S,6E)-4,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienal
SMILESCC(C)(C)[Si](C)(C)OC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H54O4Si3/c1-24(2,3)31(10,11)28-21-17-19-23(30-33(14,15)26(7,8)9)22(18-16-20-27)29-32(12,13)25(4,5)6/h16-20,22-23H,21H2,1-15H3/b18-16+,19-17+/t22-,23-/m0/s1
InChIKeyBRCAFDOEXUPKGT-CHCWKLOASA-N
MW514.97 g/mol
LogP8.10
Rot. Bonds11

About (2E,4S,5S,6E)-4,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienal

(2E,4S,5S,6E)-4,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienal (PubChem CID 10052206) has the molecular formula C26H54O4Si3 and a molecular weight of 514.97 g/mol. Its IUPAC name is (2E,4S,5S,6E)-4,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienal.

Molecular Properties

Compound Name(2E,4S,5S,6E)-4,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienal
PubChem CID10052206
Molecular FormulaC26H54O4Si3
Molecular Weight514.97 g/mol
Exact Mass514.33
IUPAC Name(2E,4S,5S,6E)-4,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienal
SMILESCC(C)(C)[Si](C)(C)OC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H54O4Si3/c1-24(2,3)31(10,11)28-21-17-19-23(30-33(14,15)26(7,8)9)22(18-16-20-27)29-32(12,13)25(4,5)6/h16-20,22-23H,21H2,1-15H3/b18-16+,19-17+/t22-,23-/m0/s1
InChIKeyBRCAFDOEXUPKGT-CHCWKLOASA-N
XLogP8.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.97
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,4S,5S,6E)-4,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienal with MolForge

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Related Compounds

(2E,4S)-4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-2-pentenal
CID 10512836
diethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienedioate
CID 10838660
(Z,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enal
CID 11206942
(E,5R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhex-2-enal
CID 49788314
(2Z,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxyocta-2,4-dienal
CID 101493000
(2E,4E,6E,8R,9R)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]undeca-2,4,6,10-tetraenal
CID 132607456
(2R,4E,6E,8E,10E,12R,13R)-2,12,13-tris[[tert-butyl(dimethyl)silyl]oxy]pentadeca-4,6,8,10,14-pentaen-3-one
CID 132607458
(2Z,4R,5R,6E)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,7-trimethylnona-2,6-dienal
CID 135036509
(E,4R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-2-enal
CID 138968523
(2E,4S,6Z,9Z)-4,12-bis[[tert-butyl(dimethyl)silyl]oxy]dodeca-2,6,9-trienal
CID 138968661
Hex-2-enal, 5-(t-butylsilyloxy)-
CID 5371565
(E,4S,5S,7S)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal
CID 11752921

Frequently Asked Questions

What is the IUPAC name of (2E,4S,5S,6E)-4,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienal?
The IUPAC name of (2E,4S,5S,6E)-4,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienal (CID 10052206) is (2E,4S,5S,6E)-4,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienal.
What is the SMILES notation for (2E,4S,5S,6E)-4,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienal?
The canonical SMILES for (2E,4S,5S,6E)-4,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienal is CC(C)(C)[Si](C)(C)OC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,4S,5S,6E)-4,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienal?
The InChIKey is BRCAFDOEXUPKGT-CHCWKLOASA-N. The full InChI is InChI=1S/C26H54O4Si3/c1-24(2,3)31(10,11)28-21-17-19-23(30-33(14,15)26(7,8)9)22(18-16-20-27)29-32(12,13)25(4,5)6/h16-20,22-23H,21H2,1-15H3/b18-16+,19-17+/t22-,23-/m0/s1.
What are the key properties of (2E,4S,5S,6E)-4,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienal?
(2E,4S,5S,6E)-4,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienal has a molecular weight of 514.97 g/mol, XLogP of 8.10, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,5S,6E)-4,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienal is sourced from PubChem (CID 10052206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).