(E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-6-enal

C16H31IO2Si — CID 24773229

IUPAC(E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-6-enal
SMILESC/C(=C\I)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O
InChIInChI=1S/C16H31IO2Si/c1-12(10-17)9-13(2)15(14(3)11-18)19-20(7,8)16(4,5)6/h10-11,13-15H,9H2,1-8H3/b12-10+/t13-,14+,15-/m0/s1
InChIKeyWDXHEBYQSMMSPE-RSWYFJNCSA-N
MW410.41 g/mol
LogP5.58
Rot. Bonds7

About (E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-6-enal

(E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-6-enal (PubChem CID 24773229) has the molecular formula C16H31IO2Si and a molecular weight of 410.41 g/mol. Its IUPAC name is (E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-6-enal.

Molecular Properties

Compound Name(E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-6-enal
PubChem CID24773229
Molecular FormulaC16H31IO2Si
Molecular Weight410.41 g/mol
Exact Mass410.11
IUPAC Name(E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-6-enal
SMILESC/C(=C\I)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O
InChIInChI=1S/C16H31IO2Si/c1-12(10-17)9-13(2)15(14(3)11-18)19-20(7,8)16(4,5)6/h10-11,13-15H,9H2,1-8H3/b12-10+/t13-,14+,15-/m0/s1
InChIKeyWDXHEBYQSMMSPE-RSWYFJNCSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.41
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-6-enal?
The IUPAC name of (E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-6-enal (CID 24773229) is (E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-6-enal.
What is the SMILES notation for (E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-6-enal?
The canonical SMILES for (E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-6-enal is C/C(=C\I)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O.
What is the InChIKey of (E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-6-enal?
The InChIKey is WDXHEBYQSMMSPE-RSWYFJNCSA-N. The full InChI is InChI=1S/C16H31IO2Si/c1-12(10-17)9-13(2)15(14(3)11-18)19-20(7,8)16(4,5)6/h10-11,13-15H,9H2,1-8H3/b12-10+/t13-,14+,15-/m0/s1.
What are the key properties of (E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-6-enal?
(E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-6-enal has a molecular weight of 410.41 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-6-enal is sourced from PubChem (CID 24773229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).