[(1R,2R)-3-[tert-butyl(diphenyl)silyl]-2-methyl-3-oxo-1-phenylpropyl] propanoate

C29H34O3Si — CID 102433781

IUPAC[(1R,2R)-3-[tert-butyl(diphenyl)silyl]-2-methyl-3-oxo-1-phenylpropyl] propanoate
SMILESCCC(=O)O[C@@H](c1ccccc1)[C@@H](C)C(=O)[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H34O3Si/c1-6-26(30)32-27(23-16-10-7-11-17-23)22(2)28(31)33(29(3,4)5,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-22,27H,6H2,1-5H3/t22-,27-/m1/s1
InChIKeyUQHLSVOCEMQIKL-AJTFRIOCSA-N
MW458.67 g/mol
LogP5.49
Rot. Bonds8

About [(1R,2R)-3-[tert-butyl(diphenyl)silyl]-2-methyl-3-oxo-1-phenylpropyl] propanoate

[(1R,2R)-3-[tert-butyl(diphenyl)silyl]-2-methyl-3-oxo-1-phenylpropyl] propanoate (PubChem CID 102433781) has the molecular formula C29H34O3Si and a molecular weight of 458.67 g/mol. Its IUPAC name is [(1R,2R)-3-[tert-butyl(diphenyl)silyl]-2-methyl-3-oxo-1-phenylpropyl] propanoate.

Molecular Properties

Compound Name[(1R,2R)-3-[tert-butyl(diphenyl)silyl]-2-methyl-3-oxo-1-phenylpropyl] propanoate
PubChem CID102433781
Molecular FormulaC29H34O3Si
Molecular Weight458.67 g/mol
Exact Mass458.23
IUPAC Name[(1R,2R)-3-[tert-butyl(diphenyl)silyl]-2-methyl-3-oxo-1-phenylpropyl] propanoate
SMILESCCC(=O)O[C@@H](c1ccccc1)[C@@H](C)C(=O)[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H34O3Si/c1-6-26(30)32-27(23-16-10-7-11-17-23)22(2)28(31)33(29(3,4)5,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-22,27H,6H2,1-5H3/t22-,27-/m1/s1
InChIKeyUQHLSVOCEMQIKL-AJTFRIOCSA-N
XLogP5.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-phenyl-1-propoxypropan-2-yl) propanoate
CID 155148718
ethanol;1-phenylethyl propanoate
CID 175279617
1-[tert-butyl(diphenyl)silyl]-2,2-difluoroethanone
CID 11472623
(2-oxo-1-phenylbutyl) propanoate
CID 102378018
[phenyl(propanoyloxy)methyl] 2-methylpropanoate
CID 58579244
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
[1-(cyclopropylmethoxy)-1-phenylpropan-2-yl] propanoate
CID 155148787
1-[tert-butyl(diphenyl)silyl]-2-fluoroethanone
CID 86211351
ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate
CID 134927879
ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate
CID 134918633
tert-butyl (2S)-2-amino-3-ethoxy-3-phenylpropanoate
CID 54159083
tert-butyl-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1,2-diphenylethoxy]-diphenylsilane
CID 11028852

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-3-[tert-butyl(diphenyl)silyl]-2-methyl-3-oxo-1-phenylpropyl] propanoate?
The IUPAC name of [(1R,2R)-3-[tert-butyl(diphenyl)silyl]-2-methyl-3-oxo-1-phenylpropyl] propanoate (CID 102433781) is [(1R,2R)-3-[tert-butyl(diphenyl)silyl]-2-methyl-3-oxo-1-phenylpropyl] propanoate.
What is the SMILES notation for [(1R,2R)-3-[tert-butyl(diphenyl)silyl]-2-methyl-3-oxo-1-phenylpropyl] propanoate?
The canonical SMILES for [(1R,2R)-3-[tert-butyl(diphenyl)silyl]-2-methyl-3-oxo-1-phenylpropyl] propanoate is CCC(=O)O[C@@H](c1ccccc1)[C@@H](C)C(=O)[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(1R,2R)-3-[tert-butyl(diphenyl)silyl]-2-methyl-3-oxo-1-phenylpropyl] propanoate?
The InChIKey is UQHLSVOCEMQIKL-AJTFRIOCSA-N. The full InChI is InChI=1S/C29H34O3Si/c1-6-26(30)32-27(23-16-10-7-11-17-23)22(2)28(31)33(29(3,4)5,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-22,27H,6H2,1-5H3/t22-,27-/m1/s1.
What are the key properties of [(1R,2R)-3-[tert-butyl(diphenyl)silyl]-2-methyl-3-oxo-1-phenylpropyl] propanoate?
[(1R,2R)-3-[tert-butyl(diphenyl)silyl]-2-methyl-3-oxo-1-phenylpropyl] propanoate has a molecular weight of 458.67 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-3-[tert-butyl(diphenyl)silyl]-2-methyl-3-oxo-1-phenylpropyl] propanoate is sourced from PubChem (CID 102433781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).