(E,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-triethylsilyloxyhept-3-enal

C22H46O3Si2 — CID 11069715

IUPAC(E,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-triethylsilyloxyhept-3-enal
SMILESCC[Si](CC)(CC)OC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)C=O
InChIInChI=1S/C22H46O3Si2/c1-12-27(13-2,14-3)24-17-20(6)21(19(5)15-18(4)16-23)25-26(10,11)22(7,8)9/h15-16,18,20-21H,12-14,17H2,1-11H3/b19-15+/t18-,20-,21-/m0/s1
InChIKeyIEQYUZMONCPTGZ-RQJFYKIPSA-N
MW414.78 g/mol
LogP6.82
Rot. Bonds12

About (E,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-triethylsilyloxyhept-3-enal

(E,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-triethylsilyloxyhept-3-enal (PubChem CID 11069715) has the molecular formula C22H46O3Si2 and a molecular weight of 414.78 g/mol. Its IUPAC name is (E,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-triethylsilyloxyhept-3-enal.

Molecular Properties

Compound Name(E,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-triethylsilyloxyhept-3-enal
PubChem CID11069715
Molecular FormulaC22H46O3Si2
Molecular Weight414.78 g/mol
Exact Mass414.30
IUPAC Name(E,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-triethylsilyloxyhept-3-enal
SMILESCC[Si](CC)(CC)OC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)C=O
InChIInChI=1S/C22H46O3Si2/c1-12-27(13-2,14-3)24-17-20(6)21(19(5)15-18(4)16-23)25-26(10,11)22(7,8)9/h15-16,18,20-21H,12-14,17H2,1-11H3/b19-15+/t18-,20-,21-/m0/s1
InChIKeyIEQYUZMONCPTGZ-RQJFYKIPSA-N
XLogP6.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.78
LogP ≤ 56.82
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'}

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Frequently Asked Questions

What is the IUPAC name of (E,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-triethylsilyloxyhept-3-enal?
The IUPAC name of (E,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-triethylsilyloxyhept-3-enal (CID 11069715) is (E,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-triethylsilyloxyhept-3-enal.
What is the SMILES notation for (E,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-triethylsilyloxyhept-3-enal?
The canonical SMILES for (E,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-triethylsilyloxyhept-3-enal is CC[Si](CC)(CC)OC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)C=O.
What is the InChIKey of (E,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-triethylsilyloxyhept-3-enal?
The InChIKey is IEQYUZMONCPTGZ-RQJFYKIPSA-N. The full InChI is InChI=1S/C22H46O3Si2/c1-12-27(13-2,14-3)24-17-20(6)21(19(5)15-18(4)16-23)25-26(10,11)22(7,8)9/h15-16,18,20-21H,12-14,17H2,1-11H3/b19-15+/t18-,20-,21-/m0/s1.
What are the key properties of (E,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-triethylsilyloxyhept-3-enal?
(E,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-triethylsilyloxyhept-3-enal has a molecular weight of 414.78 g/mol, XLogP of 6.82, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-7-triethylsilyloxyhept-3-enal is sourced from PubChem (CID 11069715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).