(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-ol

C26H36O3Si — CID 56600016

IUPAC(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-ol
SMILESC/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](O)CC1OC1(C)C
InChIInChI=1S/C26H36O3Si/c1-20(23(27)19-24-26(5,6)29-24)17-18-28-30(25(2,3)4,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-17,23-24,27H,18-19H2,1-6H3/b20-17+/t23-,24?/m0/s1
InChIKeyUTHFZBVMURHXII-GDNNXHTQSA-N
MW424.66 g/mol
LogP4.44
Rot. Bonds8

About (E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-ol

(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-ol (PubChem CID 56600016) has the molecular formula C26H36O3Si and a molecular weight of 424.66 g/mol. Its IUPAC name is (E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-ol.

Molecular Properties

Compound Name(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-ol
PubChem CID56600016
Molecular FormulaC26H36O3Si
Molecular Weight424.66 g/mol
Exact Mass424.24
IUPAC Name(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-ol
SMILESC/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](O)CC1OC1(C)C
InChIInChI=1S/C26H36O3Si/c1-20(23(27)19-24-26(5,6)29-24)17-18-28-30(25(2,3)4,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-17,23-24,27H,18-19H2,1-6H3/b20-17+/t23-,24?/m0/s1
InChIKeyUTHFZBVMURHXII-GDNNXHTQSA-N
XLogP4.44
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.66
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl-[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enoxy]-diphenylsilane
CID 100941395
(2E)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-ol
CID 25068244
(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-(4-methylphenyl)sulfinylpent-3-en-2-ol
CID 101461761
[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 23242980
(E)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-(4-fluorophenyl)but-2-en-1-ol
CID 102228376
4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobut-2-en-1-ol
CID 66982894
(E,2R)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-ol
CID 25223642
[(2E,4S,6E)-1-[tert-butyl(diphenyl)silyl]oxy-8-hydroxy-3,7-dimethylocta-2,6-dien-4-yl] acetate
CID 56600054
(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-[hydroxy(phenyl)methyl]hex-4-en-3-one
CID 15942434
[(4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methanol
CID 102393035
(E)-8-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methyl-2-methylideneoct-6-enenitrile
CID 10993491

Frequently Asked Questions

What is the IUPAC name of (E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-ol?
The IUPAC name of (E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-ol (CID 56600016) is (E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-ol.
What is the SMILES notation for (E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-ol?
The canonical SMILES for (E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-ol is C/C(=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](O)CC1OC1(C)C.
What is the InChIKey of (E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-ol?
The InChIKey is UTHFZBVMURHXII-GDNNXHTQSA-N. The full InChI is InChI=1S/C26H36O3Si/c1-20(23(27)19-24-26(5,6)29-24)17-18-28-30(25(2,3)4,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-17,23-24,27H,18-19H2,1-6H3/b20-17+/t23-,24?/m0/s1.
What are the key properties of (E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-ol?
(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-ol has a molecular weight of 424.66 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-ol is sourced from PubChem (CID 56600016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).