tert-butyl (3S)-3-[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-3-hydroxypropanoate

C26H36O5Si — CID 11705189

IUPACtert-butyl (3S)-3-[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-3-hydroxypropanoate
SMILESCC(C)(C)OC(=O)C[C@H](O)[C@@H]1O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H36O5Si/c1-25(2,3)31-23(28)17-21(27)24-22(30-24)18-29-32(26(4,5)6,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-22,24,27H,17-18H2,1-6H3/t21-,22+,24-/m0/s1
InChIKeyGNFZGMMRJDDYAS-ZDXQCDESSA-N
MW456.66 g/mol
LogP3.42
Rot. Bonds8

About tert-butyl (3S)-3-[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-3-hydroxypropanoate

tert-butyl (3S)-3-[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-3-hydroxypropanoate (PubChem CID 11705189) has the molecular formula C26H36O5Si and a molecular weight of 456.66 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-3-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-3-hydroxypropanoate
PubChem CID11705189
Molecular FormulaC26H36O5Si
Molecular Weight456.66 g/mol
Exact Mass456.23
IUPAC Nametert-butyl (3S)-3-[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-3-hydroxypropanoate
SMILESCC(C)(C)OC(=O)C[C@H](O)[C@@H]1O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H36O5Si/c1-25(2,3)31-23(28)17-21(27)24-22(30-24)18-29-32(26(4,5)6,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-22,24,27H,17-18H2,1-6H3/t21-,22+,24-/m0/s1
InChIKeyGNFZGMMRJDDYAS-ZDXQCDESSA-N
XLogP3.42
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.66
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-3-hydroxypropanoate?
The IUPAC name of tert-butyl (3S)-3-[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-3-hydroxypropanoate (CID 11705189) is tert-butyl (3S)-3-[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-3-hydroxypropanoate.
What is the SMILES notation for tert-butyl (3S)-3-[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-3-hydroxypropanoate?
The canonical SMILES for tert-butyl (3S)-3-[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-3-hydroxypropanoate is CC(C)(C)OC(=O)C[C@H](O)[C@@H]1O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-3-hydroxypropanoate?
The InChIKey is GNFZGMMRJDDYAS-ZDXQCDESSA-N. The full InChI is InChI=1S/C26H36O5Si/c1-25(2,3)31-23(28)17-21(27)24-22(30-24)18-29-32(26(4,5)6,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-22,24,27H,17-18H2,1-6H3/t21-,22+,24-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-3-hydroxypropanoate?
tert-butyl (3S)-3-[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-3-hydroxypropanoate has a molecular weight of 456.66 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-3-hydroxypropanoate is sourced from PubChem (CID 11705189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).