(2E,4E,6E,9R,11S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethyltrideca-2,4,6-trienal

C28H54O3Si2 — CID 25170442

IUPAC(2E,4E,6E,9R,11S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethyltrideca-2,4,6-trienal
SMILESCC[C@@H](C[C@@H](C/C=C(C)/C=C(C)/C=C(\C)C=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O3Si2/c1-15-25(30-32(11,12)27(5,6)7)20-26(31-33(13,14)28(8,9)10)17-16-22(2)18-23(3)19-24(4)21-29/h16,18-19,21,25-26H,15,17,20H2,1-14H3/b22-16+,23-18+,24-19+/t25-,26+/m0/s1
InChIKeyLWXFXAVQSQHQLS-GFGPMXHRSA-N
MW494.91 g/mol
LogP9.00
Rot. Bonds12

About (2E,4E,6E,9R,11S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethyltrideca-2,4,6-trienal

(2E,4E,6E,9R,11S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethyltrideca-2,4,6-trienal (PubChem CID 25170442) has the molecular formula C28H54O3Si2 and a molecular weight of 494.91 g/mol. Its IUPAC name is (2E,4E,6E,9R,11S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethyltrideca-2,4,6-trienal.

Molecular Properties

Compound Name(2E,4E,6E,9R,11S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethyltrideca-2,4,6-trienal
PubChem CID25170442
Molecular FormulaC28H54O3Si2
Molecular Weight494.91 g/mol
Exact Mass494.36
IUPAC Name(2E,4E,6E,9R,11S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethyltrideca-2,4,6-trienal
SMILESCC[C@@H](C[C@@H](C/C=C(C)/C=C(C)/C=C(\C)C=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H54O3Si2/c1-15-25(30-32(11,12)27(5,6)7)20-26(31-33(13,14)28(8,9)10)17-16-22(2)18-23(3)19-24(4)21-29/h16,18-19,21,25-26H,15,17,20H2,1-14H3/b22-16+,23-18+,24-19+/t25-,26+/m0/s1
InChIKeyLWXFXAVQSQHQLS-GFGPMXHRSA-N
XLogP9.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.91
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-[tert-butyl(dimethyl)silyl]oxyheptanal
CID 11021146
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylhexanoic acid
CID 59132379
tert-butyl-dimethyl-pentan-3-yloxysilane;molecular hydrogen
CID 175100098
(3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-1-ol
CID 10900101
(E,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-7-methylnon-6-en-4-ol
CID 140658624
methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate
CID 74025798
4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione
CID 123783100
(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enal
CID 101448696
tert-butyl-[(3R)-1-iodopentan-3-yl]oxy-dimethylsilane
CID 15939181
5-[tert-butyl(dimethyl)silyl]oxyhept-2-enenitrile
CID 123172359
tert-butyl-[(2R)-1-[(2R,3S)-3-(iodomethyl)oxiran-2-yl]butan-2-yl]oxy-dimethylsilane
CID 102051822
(E)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enal
CID 5371565

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,9R,11S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethyltrideca-2,4,6-trienal?
The IUPAC name of (2E,4E,6E,9R,11S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethyltrideca-2,4,6-trienal (CID 25170442) is (2E,4E,6E,9R,11S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethyltrideca-2,4,6-trienal.
What is the SMILES notation for (2E,4E,6E,9R,11S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethyltrideca-2,4,6-trienal?
The canonical SMILES for (2E,4E,6E,9R,11S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethyltrideca-2,4,6-trienal is CC[C@@H](C[C@@H](C/C=C(C)/C=C(C)/C=C(\C)C=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,4E,6E,9R,11S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethyltrideca-2,4,6-trienal?
The InChIKey is LWXFXAVQSQHQLS-GFGPMXHRSA-N. The full InChI is InChI=1S/C28H54O3Si2/c1-15-25(30-32(11,12)27(5,6)7)20-26(31-33(13,14)28(8,9)10)17-16-22(2)18-23(3)19-24(4)21-29/h16,18-19,21,25-26H,15,17,20H2,1-14H3/b22-16+,23-18+,24-19+/t25-,26+/m0/s1.
What are the key properties of (2E,4E,6E,9R,11S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethyltrideca-2,4,6-trienal?
(2E,4E,6E,9R,11S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethyltrideca-2,4,6-trienal has a molecular weight of 494.91 g/mol, XLogP of 9.00, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,9R,11S)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethyltrideca-2,4,6-trienal is sourced from PubChem (CID 25170442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).