(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-trityloxyhex-2-enal

C31H38O3Si — CID 91998787

IUPAC(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-trityloxyhex-2-enal
SMILESCC(C)(C)[Si](C)(C)O[C@@H](C/C=C/C=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38O3Si/c1-30(2,3)35(4,5)34-29(23-15-16-24-32)25-33-31(26-17-9-6-10-18-26,27-19-11-7-12-20-27)28-21-13-8-14-22-28/h6-22,24,29H,23,25H2,1-5H3/b16-15+/t29-/m0/s1
InChIKeyBIBTZGFFWJOOOJ-WYJAOCDSSA-N
MW486.73 g/mol
LogP7.53
Rot. Bonds11

About (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-trityloxyhex-2-enal

(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-trityloxyhex-2-enal (PubChem CID 91998787) has the molecular formula C31H38O3Si and a molecular weight of 486.73 g/mol. Its IUPAC name is (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-trityloxyhex-2-enal.

Molecular Properties

Compound Name(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-trityloxyhex-2-enal
PubChem CID91998787
Molecular FormulaC31H38O3Si
Molecular Weight486.73 g/mol
Exact Mass486.26
IUPAC Name(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-trityloxyhex-2-enal
SMILESCC(C)(C)[Si](C)(C)O[C@@H](C/C=C/C=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38O3Si/c1-30(2,3)35(4,5)34-29(23-15-16-24-32)25-33-31(26-17-9-6-10-18-26,27-19-11-7-12-20-27)28-21-13-8-14-22-28/h6-22,24,29H,23,25H2,1-5H3/b16-15+/t29-/m0/s1
InChIKeyBIBTZGFFWJOOOJ-WYJAOCDSSA-N
XLogP7.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.73
LogP ≤ 57.53
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-trityloxyhex-2-enal?
The IUPAC name of (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-trityloxyhex-2-enal (CID 91998787) is (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-trityloxyhex-2-enal.
What is the SMILES notation for (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-trityloxyhex-2-enal?
The canonical SMILES for (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-trityloxyhex-2-enal is CC(C)(C)[Si](C)(C)O[C@@H](C/C=C/C=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-trityloxyhex-2-enal?
The InChIKey is BIBTZGFFWJOOOJ-WYJAOCDSSA-N. The full InChI is InChI=1S/C31H38O3Si/c1-30(2,3)35(4,5)34-29(23-15-16-24-32)25-33-31(26-17-9-6-10-18-26,27-19-11-7-12-20-27)28-21-13-8-14-22-28/h6-22,24,29H,23,25H2,1-5H3/b16-15+/t29-/m0/s1.
What are the key properties of (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-trityloxyhex-2-enal?
(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-trityloxyhex-2-enal has a molecular weight of 486.73 g/mol, XLogP of 7.53, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-trityloxyhex-2-enal is sourced from PubChem (CID 91998787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).