(5S)-5-[(1R)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-2-one

C22H27BrO3Si — CID 100999050

IUPAC(5S)-5-[(1R)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-2-one
SMILESCC(C)(C)[Si](O[C@@H](CBr)[C@@H]1CCC(=O)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27BrO3Si/c1-22(2,3)27(17-10-6-4-7-11-17,18-12-8-5-9-13-18)26-20(16-23)19-14-15-21(24)25-19/h4-13,19-20H,14-16H2,1-3H3/t19-,20-/m0/s1
InChIKeyFRTPKCBDHFXWLG-PMACEKPBSA-N
MW447.45 g/mol
LogP4.03
Rot. Bonds6

About (5S)-5-[(1R)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-2-one

(5S)-5-[(1R)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-2-one (PubChem CID 100999050) has the molecular formula C22H27BrO3Si and a molecular weight of 447.45 g/mol. Its IUPAC name is (5S)-5-[(1R)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(1R)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-2-one
PubChem CID100999050
Molecular FormulaC22H27BrO3Si
Molecular Weight447.45 g/mol
Exact Mass446.09
IUPAC Name(5S)-5-[(1R)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-2-one
SMILESCC(C)(C)[Si](O[C@@H](CBr)[C@@H]1CCC(=O)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27BrO3Si/c1-22(2,3)27(17-10-6-4-7-11-17,18-12-8-5-9-13-18)26-20(16-23)19-14-15-21(24)25-19/h4-13,19-20H,14-16H2,1-3H3/t19-,20-/m0/s1
InChIKeyFRTPKCBDHFXWLG-PMACEKPBSA-N
XLogP4.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[(1S)-2-bromo-1-[tert-butyl(dimethyl)silyl]oxyethyl]oxolan-2-one
CID 100999051
(2R)-2-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxyethyl]-2H-furan-5-one
CID 102201918
methyl (2S)-2-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-2-[tert-butyl(diphenyl)silyl]oxyacetate
CID 46899489
tert-butyl-pentan-3-yloxy-diphenylsilane
CID 58776136
(4S)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-ol
CID 132850699
[(2S,4R)-4-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxyhex-3-enyl]oxetan-2-yl]methanol
CID 71484241
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-one
CID 14862243
(5R)-5-[(1R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-6-methyl-2-methylideneheptyl]oxolan-2-one
CID 102361173
(5S)-5-[(R)-hydroxy(phenyl)methyl]oxolan-2-one
CID 11229284
(6R)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]piperidin-2-one
CID 134866999
tert-butyl-[(2R)-1-[(4S,5R)-4-methyl-1,3-oxazolidin-5-yl]propan-2-yl]oxy-diphenylsilane
CID 152696618
(4R,6R)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methyloxan-2-one
CID 46844682

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1R)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-2-one?
The IUPAC name of (5S)-5-[(1R)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-2-one (CID 100999050) is (5S)-5-[(1R)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[(1R)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-2-one?
The canonical SMILES for (5S)-5-[(1R)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-2-one is CC(C)(C)[Si](O[C@@H](CBr)[C@@H]1CCC(=O)O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (5S)-5-[(1R)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-2-one?
The InChIKey is FRTPKCBDHFXWLG-PMACEKPBSA-N. The full InChI is InChI=1S/C22H27BrO3Si/c1-22(2,3)27(17-10-6-4-7-11-17,18-12-8-5-9-13-18)26-20(16-23)19-14-15-21(24)25-19/h4-13,19-20H,14-16H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of (5S)-5-[(1R)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-2-one?
(5S)-5-[(1R)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-2-one has a molecular weight of 447.45 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R)-2-bromo-1-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-2-one is sourced from PubChem (CID 100999050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).