(2E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,7-dienal

C20H40O3Si2 — CID 89241051

IUPAC(2E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,7-dienal
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O3Si2/c1-12-17(22-24(8,9)19(2,3)4)18(15-13-14-16-21)23-25(10,11)20(5,6)7/h12-14,16-18H,1,15H2,2-11H3/b14-13+/t17-,18+/m1/s1
InChIKeyZWZNMOUUJHGGLD-JUWLWVHDSA-N
MW384.71 g/mol
LogP6.10
Rot. Bonds9

About (2E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,7-dienal

(2E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,7-dienal (PubChem CID 89241051) has the molecular formula C20H40O3Si2 and a molecular weight of 384.71 g/mol. Its IUPAC name is (2E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,7-dienal.

Molecular Properties

Compound Name(2E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,7-dienal
PubChem CID89241051
Molecular FormulaC20H40O3Si2
Molecular Weight384.71 g/mol
Exact Mass384.25
IUPAC Name(2E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,7-dienal
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C/C=C/C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O3Si2/c1-12-17(22-24(8,9)19(2,3)4)18(15-13-14-16-21)23-25(10,11)20(5,6)7/h12-14,16-18H,1,15H2,2-11H3/b14-13+/t17-,18+/m1/s1
InChIKeyZWZNMOUUJHGGLD-JUWLWVHDSA-N
XLogP6.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.71
LogP ≤ 56.10
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enal
CID 11206942
(E,4R,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enal
CID 16732549
(E,5R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhex-2-enal
CID 49788314
(2E,4E,6E,8R,9R)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]undeca-2,4,6,10-tetraenal
CID 132607456
(2Z)-2-[(2R,5R)-2-[(Z)-but-2-enyl]-2-tert-butyl-5-propyloxasilolan-3-ylidene]acetaldehyde
CID 134854916
(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
(E,5R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal
CID 11773982
(2E,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,7-dienal
CID 11954550

Frequently Asked Questions

What is the IUPAC name of (2E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,7-dienal?
The IUPAC name of (2E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,7-dienal (CID 89241051) is (2E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,7-dienal.
What is the SMILES notation for (2E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,7-dienal?
The canonical SMILES for (2E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,7-dienal is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C/C=C/C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,7-dienal?
The InChIKey is ZWZNMOUUJHGGLD-JUWLWVHDSA-N. The full InChI is InChI=1S/C20H40O3Si2/c1-12-17(22-24(8,9)19(2,3)4)18(15-13-14-16-21)23-25(10,11)20(5,6)7/h12-14,16-18H,1,15H2,2-11H3/b14-13+/t17-,18+/m1/s1.
What are the key properties of (2E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,7-dienal?
(2E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,7-dienal has a molecular weight of 384.71 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,7-dienal is sourced from PubChem (CID 89241051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).