2-bromo-1-[(2S,3S)-3-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-3-yl]oxyoxan-2-yl]ethanone

C20H37BrO5Si — CID 10950703

IUPAC2-bromo-1-[(2S,3S)-3-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-3-yl]oxyoxan-2-yl]ethanone
SMILESCC(C)(C)[Si](C)(C)OCC[C@@H]1OCCC[C@H]1O[C@H]1CCCO[C@@H]1C(=O)CBr
InChIInChI=1S/C20H37BrO5Si/c1-20(2,3)27(4,5)25-13-10-16-17(8-6-11-23-16)26-18-9-7-12-24-19(18)15(22)14-21/h16-19H,6-14H2,1-5H3/t16-,17+,18-,19+/m0/s1
InChIKeyBGHNPXUOISTUOH-ZSYWTGECSA-N
MW465.50 g/mol
LogP4.47
Rot. Bonds8

About 2-bromo-1-[(2S,3S)-3-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-3-yl]oxyoxan-2-yl]ethanone

2-bromo-1-[(2S,3S)-3-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-3-yl]oxyoxan-2-yl]ethanone (PubChem CID 10950703) has the molecular formula C20H37BrO5Si and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-bromo-1-[(2S,3S)-3-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-3-yl]oxyoxan-2-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[(2S,3S)-3-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-3-yl]oxyoxan-2-yl]ethanone
PubChem CID10950703
Molecular FormulaC20H37BrO5Si
Molecular Weight465.50 g/mol
Exact Mass464.16
IUPAC Name2-bromo-1-[(2S,3S)-3-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-3-yl]oxyoxan-2-yl]ethanone
SMILESCC(C)(C)[Si](C)(C)OCC[C@@H]1OCCC[C@H]1O[C@H]1CCCO[C@@H]1C(=O)CBr
InChIInChI=1S/C20H37BrO5Si/c1-20(2,3)27(4,5)25-13-10-16-17(8-6-11-23-16)26-18-9-7-12-24-19(18)15(22)14-21/h16-19H,6-14H2,1-5H3/t16-,17+,18-,19+/m0/s1
InChIKeyBGHNPXUOISTUOH-ZSYWTGECSA-N
XLogP4.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2S,3S)-3-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-3-yl]oxyoxane-2-carbaldehyde
CID 11111515
1-[(2S,3S)-3-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-3-yl]oxyoxan-2-yl]ethanone
CID 11111837

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(2S,3S)-3-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-3-yl]oxyoxan-2-yl]ethanone?
The IUPAC name of 2-bromo-1-[(2S,3S)-3-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-3-yl]oxyoxan-2-yl]ethanone (CID 10950703) is 2-bromo-1-[(2S,3S)-3-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-3-yl]oxyoxan-2-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[(2S,3S)-3-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-3-yl]oxyoxan-2-yl]ethanone?
The canonical SMILES for 2-bromo-1-[(2S,3S)-3-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-3-yl]oxyoxan-2-yl]ethanone is CC(C)(C)[Si](C)(C)OCC[C@@H]1OCCC[C@H]1O[C@H]1CCCO[C@@H]1C(=O)CBr.
What is the InChIKey of 2-bromo-1-[(2S,3S)-3-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-3-yl]oxyoxan-2-yl]ethanone?
The InChIKey is BGHNPXUOISTUOH-ZSYWTGECSA-N. The full InChI is InChI=1S/C20H37BrO5Si/c1-20(2,3)27(4,5)25-13-10-16-17(8-6-11-23-16)26-18-9-7-12-24-19(18)15(22)14-21/h16-19H,6-14H2,1-5H3/t16-,17+,18-,19+/m0/s1.
What are the key properties of 2-bromo-1-[(2S,3S)-3-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-3-yl]oxyoxan-2-yl]ethanone?
2-bromo-1-[(2S,3S)-3-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-3-yl]oxyoxan-2-yl]ethanone has a molecular weight of 465.50 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(2S,3S)-3-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-3-yl]oxyoxan-2-yl]ethanone is sourced from PubChem (CID 10950703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).