(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1,4-diphenylbutan-2-one

C22H30O2Si — CID 134886990

IUPAC(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1,4-diphenylbutan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H](C(=O)CCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H30O2Si/c1-22(2,3)25(4,5)24-21(19-14-10-7-11-15-19)20(23)17-16-18-12-8-6-9-13-18/h6-15,21H,16-17H2,1-5H3/t21-/m0/s1
InChIKeyISFUQAKRYATBRS-NRFANRHFSA-N
MW354.57 g/mol
LogP5.95
Rot. Bonds7

About (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1,4-diphenylbutan-2-one

(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1,4-diphenylbutan-2-one (PubChem CID 134886990) has the molecular formula C22H30O2Si and a molecular weight of 354.57 g/mol. Its IUPAC name is (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1,4-diphenylbutan-2-one.

Molecular Properties

Compound Name(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1,4-diphenylbutan-2-one
PubChem CID134886990
Molecular FormulaC22H30O2Si
Molecular Weight354.57 g/mol
Exact Mass354.20
IUPAC Name(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1,4-diphenylbutan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H](C(=O)CCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H30O2Si/c1-22(2,3)25(4,5)24-21(19-14-10-7-11-15-19)20(23)17-16-18-12-8-6-9-13-18/h6-15,21H,16-17H2,1-5H3/t21-/m0/s1
InChIKeyISFUQAKRYATBRS-NRFANRHFSA-N
XLogP5.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.57
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1,4-diphenylbutan-2-one?
The IUPAC name of (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1,4-diphenylbutan-2-one (CID 134886990) is (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1,4-diphenylbutan-2-one.
What is the SMILES notation for (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1,4-diphenylbutan-2-one?
The canonical SMILES for (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1,4-diphenylbutan-2-one is CC(C)(C)[Si](C)(C)O[C@H](C(=O)CCc1ccccc1)c1ccccc1.
What is the InChIKey of (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1,4-diphenylbutan-2-one?
The InChIKey is ISFUQAKRYATBRS-NRFANRHFSA-N. The full InChI is InChI=1S/C22H30O2Si/c1-22(2,3)25(4,5)24-21(19-14-10-7-11-15-19)20(23)17-16-18-12-8-6-9-13-18/h6-15,21H,16-17H2,1-5H3/t21-/m0/s1.
What are the key properties of (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1,4-diphenylbutan-2-one?
(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1,4-diphenylbutan-2-one has a molecular weight of 354.57 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[tert-butyl(dimethyl)silyl]oxy-1,4-diphenylbutan-2-one is sourced from PubChem (CID 134886990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).