(4R)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-3,3-dichlorooxetan-2-one

C23H28Cl2O3Si — CID 134874257

IUPAC(4R)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-3,3-dichlorooxetan-2-one
SMILESCC(C)[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1OC(=O)C1(Cl)Cl
InChIInChI=1S/C23H28Cl2O3Si/c1-16(2)19(20-23(24,25)21(26)27-20)28-29(22(3,4)5,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16,19-20H,1-5H3/t19-,20+/m0/s1
InChIKeyQEKZPUCPAJIFSO-VQTJNVASSA-N
MW451.47 g/mol
LogP4.69
Rot. Bonds6

About (4R)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-3,3-dichlorooxetan-2-one

(4R)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-3,3-dichlorooxetan-2-one (PubChem CID 134874257) has the molecular formula C23H28Cl2O3Si and a molecular weight of 451.47 g/mol. Its IUPAC name is (4R)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-3,3-dichlorooxetan-2-one.

Molecular Properties

Compound Name(4R)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-3,3-dichlorooxetan-2-one
PubChem CID134874257
Molecular FormulaC23H28Cl2O3Si
Molecular Weight451.47 g/mol
Exact Mass450.12
IUPAC Name(4R)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-3,3-dichlorooxetan-2-one
SMILESCC(C)[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1OC(=O)C1(Cl)Cl
InChIInChI=1S/C23H28Cl2O3Si/c1-16(2)19(20-23(24,25)21(26)27-20)28-29(22(3,4)5,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16,19-20H,1-5H3/t19-,20+/m0/s1
InChIKeyQEKZPUCPAJIFSO-VQTJNVASSA-N
XLogP4.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dichlorocyclobutan-1-one
CID 66739441
(2R)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 11072519
tert-butyl-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1,2-diphenylethoxy]-diphenylsilane
CID 11028852
(2R)-2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxyethyl]-2H-furan-5-one
CID 102201918
tert-butyl-[(2S)-pent-4-yn-2-yl]oxy-diphenylsilane
CID 59466777
(3R)-3-[tert-butyl(diphenyl)silyl]oxybutanal
CID 10936306
tert-butyl-pentan-3-yloxy-diphenylsilane
CID 58776136
tert-butyl-[(2S)-1-[(1R,2R)-2-ethenylcyclopropyl]propan-2-yl]oxy-diphenylsilane
CID 11175995
(5S)-5-[(1R)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-2-one
CID 100999050
2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropylidene]propane-1,3-diol
CID 102368876
tert-butyl-diphenyl-trimethylsilyloxysilane
CID 3876189
tert-butyl-[(2R)-1-[(4S,5R)-4-methyl-1,3-oxazolidin-5-yl]propan-2-yl]oxy-diphenylsilane
CID 152696618

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-3,3-dichlorooxetan-2-one?
The IUPAC name of (4R)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-3,3-dichlorooxetan-2-one (CID 134874257) is (4R)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-3,3-dichlorooxetan-2-one.
What is the SMILES notation for (4R)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-3,3-dichlorooxetan-2-one?
The canonical SMILES for (4R)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-3,3-dichlorooxetan-2-one is CC(C)[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1OC(=O)C1(Cl)Cl.
What is the InChIKey of (4R)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-3,3-dichlorooxetan-2-one?
The InChIKey is QEKZPUCPAJIFSO-VQTJNVASSA-N. The full InChI is InChI=1S/C23H28Cl2O3Si/c1-16(2)19(20-23(24,25)21(26)27-20)28-29(22(3,4)5,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16,19-20H,1-5H3/t19-,20+/m0/s1.
What are the key properties of (4R)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-3,3-dichlorooxetan-2-one?
(4R)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-3,3-dichlorooxetan-2-one has a molecular weight of 451.47 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-3,3-dichlorooxetan-2-one is sourced from PubChem (CID 134874257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).