[(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate

C24H31BrO5Si — CID 171124282

IUPAC[(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)OC1C(Br)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)O[C@H]1C
InChIInChI=1S/C24H31BrO5Si/c1-16-21(29-17(2)26)20(25)22(23(27)28-16)30-31(24(3,4)5,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-16,20-23,27H,1-5H3/t16-,20?,21?,22-,23+/m0/s1
InChIKeyFORMMTRULHPFFJ-ACCQCVQPSA-N
MW507.50 g/mol
LogP3.36
Rot. Bonds5

About [(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate

[(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate (PubChem CID 171124282) has the molecular formula C24H31BrO5Si and a molecular weight of 507.50 g/mol. Its IUPAC name is [(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate
PubChem CID171124282
Molecular FormulaC24H31BrO5Si
Molecular Weight507.50 g/mol
Exact Mass506.11
IUPAC Name[(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)OC1C(Br)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)O[C@H]1C
InChIInChI=1S/C24H31BrO5Si/c1-16-21(29-17(2)26)20(25)22(23(27)28-16)30-31(24(3,4)5,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-16,20-23,27H,1-5H3/t16-,20?,21?,22-,23+/m0/s1
InChIKeyFORMMTRULHPFFJ-ACCQCVQPSA-N
XLogP3.36
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
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,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate
CID 101050608
[(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate
CID 134931192
(2S,3S,4S,5R,6R)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-ol
CID 171125346
CID 88569468
CID 88569468
(3S,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-phenyloxolan-2-ol
CID 102433801
(2S,3R,4S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-methyloxan-4-ol
CID 177394561
[(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate
CID 10863628
(3S,4S,5S,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 10811969
[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
[(2S,3S,4R,5R)-4-benzoyloxy-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 171122516
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
CID 50937055
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclopentane-1-carboxylic acid
CID 177365841

Frequently Asked Questions

What is the IUPAC name of [(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate (CID 171124282) is [(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate is CC(=O)OC1C(Br)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)O[C@H]1C.
What is the InChIKey of [(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is FORMMTRULHPFFJ-ACCQCVQPSA-N. The full InChI is InChI=1S/C24H31BrO5Si/c1-16-21(29-17(2)26)20(25)22(23(27)28-16)30-31(24(3,4)5,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-16,20-23,27H,1-5H3/t16-,20?,21?,22-,23+/m0/s1.
What are the key properties of [(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate?
[(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 507.50 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R,6R)-4-bromo-5-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 171124282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).