(Z,4S,5S,6S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyloct-2-enal

C22H46O3Si2 — CID 102370319

IUPAC(Z,4S,5S,6S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyloct-2-enal
SMILESC[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\C=O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O3Si2/c1-17(15-14-16-23)20(25-27(12,13)22(7,8)9)18(2)19(3)24-26(10,11)21(4,5)6/h14-20H,1-13H3/b15-14-/t17-,18-,19-,20-/m0/s1
InChIKeyUIVZSFIAIQQLQJ-BXJRZZKNSA-N
MW414.78 g/mol
LogP6.81
Rot. Bonds9

About (Z,4S,5S,6S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyloct-2-enal

(Z,4S,5S,6S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyloct-2-enal (PubChem CID 102370319) has the molecular formula C22H46O3Si2 and a molecular weight of 414.78 g/mol. Its IUPAC name is (Z,4S,5S,6S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyloct-2-enal.

Molecular Properties

Compound Name(Z,4S,5S,6S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyloct-2-enal
PubChem CID102370319
Molecular FormulaC22H46O3Si2
Molecular Weight414.78 g/mol
Exact Mass414.30
IUPAC Name(Z,4S,5S,6S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyloct-2-enal
SMILESC[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\C=O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O3Si2/c1-17(15-14-16-23)20(25-27(12,13)22(7,8)9)18(2)19(3)24-26(10,11)21(4,5)6/h14-20H,1-13H3/b15-14-/t17-,18-,19-,20-/m0/s1
InChIKeyUIVZSFIAIQQLQJ-BXJRZZKNSA-N
XLogP6.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.78
LogP ≤ 56.81
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z,4S,5S,6S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyloct-2-enal?
The IUPAC name of (Z,4S,5S,6S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyloct-2-enal (CID 102370319) is (Z,4S,5S,6S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyloct-2-enal.
What is the SMILES notation for (Z,4S,5S,6S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyloct-2-enal?
The canonical SMILES for (Z,4S,5S,6S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyloct-2-enal is C[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\C=O)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (Z,4S,5S,6S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyloct-2-enal?
The InChIKey is UIVZSFIAIQQLQJ-BXJRZZKNSA-N. The full InChI is InChI=1S/C22H46O3Si2/c1-17(15-14-16-23)20(25-27(12,13)22(7,8)9)18(2)19(3)24-26(10,11)21(4,5)6/h14-20H,1-13H3/b15-14-/t17-,18-,19-,20-/m0/s1.
What are the key properties of (Z,4S,5S,6S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyloct-2-enal?
(Z,4S,5S,6S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyloct-2-enal has a molecular weight of 414.78 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S,5S,6S,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethyloct-2-enal is sourced from PubChem (CID 102370319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).