(2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenal

C32H56O3Si2 — CID 134970409

IUPAC(2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenal
SMILESCC[Si](CC)(CC)O[C@@H](C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=O
InChIInChI=1S/C32H56O3Si2/c1-12-37(13-2,14-3)34-30(6)29(5)31(35-36(10,11)32(7,8)9)28(4)26-24-22-20-18-16-15-17-19-21-23-25-27-33/h15-31H,12-14H2,1-11H3/b17-15+,18-16+,21-19+,22-20+,25-23+,26-24+/t28-,29-,30-,31+/m0/s1
InChIKeyVURCJPBQZAVAOA-FEYVCXLASA-N
MW544.97 g/mol
LogP9.60
Rot. Bonds17

About (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenal

(2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenal (PubChem CID 134970409) has the molecular formula C32H56O3Si2 and a molecular weight of 544.97 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenal.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenal
PubChem CID134970409
Molecular FormulaC32H56O3Si2
Molecular Weight544.97 g/mol
Exact Mass544.38
IUPAC Name(2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenal
SMILESCC[Si](CC)(CC)O[C@@H](C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=O
InChIInChI=1S/C32H56O3Si2/c1-12-37(13-2,14-3)34-30(6)29(5)31(35-36(10,11)32(7,8)9)28(4)26-24-22-20-18-16-15-17-19-21-23-25-27-33/h15-31H,12-14H2,1-11H3/b17-15+,18-16+,21-19+,22-20+,25-23+,26-24+/t28-,29-,30-,31+/m0/s1
InChIKeyVURCJPBQZAVAOA-FEYVCXLASA-N
XLogP9.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.97
LogP ≤ 59.60
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'}

Analyze (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenal with MolForge

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Related Compounds

(2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-14,16-dimethyloctadeca-2,4,6,8,10,12-hexaenal
CID 10993704
(2E,4E,6E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylundeca-2,4,6-trienal
CID 11370282
(2E,4E,7R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8-methylundeca-2,4-dienal
CID 11416156
(2E,4E,9R)-9-[tert-butyl(dimethyl)silyl]oxydeca-2,4-dienal
CID 11732584
(2E,4E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8-methylundeca-2,4-dienal
CID 15467057
(E,4R,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enal
CID 16732549
(2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienal
CID 24886641
(2E,4R,5S,6S,8E)-2,4,6,8-tetramethyl-5-triethylsilyloxyundeca-2,8,10-trienal
CID 135015019
(2E,4S,5S,7E,10E)-4,8,10-trimethyl-5-trimethylsilyloxytrideca-2,7,10,12-tetraenal
CID 139255884
(2E,5R,6R,7S,8Z)-9-iodo-2,6-dimethyl-5,7-bis(triethylsilyloxy)nona-2,8-dienal
CID 164675283
(2Z,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethoxyethoxy)-2-fluoro-8,10-dimethyldodeca-2,4,6-trienal
CID 102256186
(2E,4E)-5-[(1R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienal
CID 14851381

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenal?
The IUPAC name of (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenal (CID 134970409) is (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenal.
What is the SMILES notation for (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenal?
The canonical SMILES for (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenal is CC[Si](CC)(CC)O[C@@H](C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=O.
What is the InChIKey of (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenal?
The InChIKey is VURCJPBQZAVAOA-FEYVCXLASA-N. The full InChI is InChI=1S/C32H56O3Si2/c1-12-37(13-2,14-3)34-30(6)29(5)31(35-36(10,11)32(7,8)9)28(4)26-24-22-20-18-16-15-17-19-21-23-25-27-33/h15-31H,12-14H2,1-11H3/b17-15+,18-16+,21-19+,22-20+,25-23+,26-24+/t28-,29-,30-,31+/m0/s1.
What are the key properties of (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenal?
(2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenal has a molecular weight of 544.97 g/mol, XLogP of 9.60, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenal is sourced from PubChem (CID 134970409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).