[(2R,3R,4R,5R,6R)-5-azido-6-bromo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate

C22H24BrN3O5 — CID 11005474

IUPAC[(2R,3R,4R,5R,6R)-5-azido-6-bromo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Br)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C22H24BrN3O5/c1-15(27)28-14-18-20(29-12-16-8-4-2-5-9-16)21(19(25-26-24)22(23)31-18)30-13-17-10-6-3-7-11-17/h2-11,18-22H,12-14H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyNOHVLLTWOHQMJO-BDHVOXNPSA-N
MW490.35 g/mol
LogP4.52
Rot. Bonds9

About [(2R,3R,4R,5R,6R)-5-azido-6-bromo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-5-azido-6-bromo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate (PubChem CID 11005474) has the molecular formula C22H24BrN3O5 and a molecular weight of 490.35 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-5-azido-6-bromo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-5-azido-6-bromo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
PubChem CID11005474
Molecular FormulaC22H24BrN3O5
Molecular Weight490.35 g/mol
Exact Mass489.09
IUPAC Name[(2R,3R,4R,5R,6R)-5-azido-6-bromo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Br)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C22H24BrN3O5/c1-15(27)28-14-18-20(29-12-16-8-4-2-5-9-16)21(19(25-26-24)22(23)31-18)30-13-17-10-6-3-7-11-17/h2-11,18-22H,12-14H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyNOHVLLTWOHQMJO-BDHVOXNPSA-N
XLogP4.52
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R,6R)-5-azido-6-bromo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

D-Glucopyranose, 2-azido-2-deoxy-3,4-bis-o-(phenylmethyl)-1,6-diacetate
CID 12775727
(3R,4R,5R,6R)-3-azido-2-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxane
CID 12041215
[(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
CID 102322667
[(2R,3R,4R,5R,6R)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
CID 134938077
[(3R,6S)-6-acetyloxy-5-azido-4-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 135024293
6-O-Acetyl-2-azido-3,4-di-O-benzyl-2-deoxy-D-glucopyranose
CID 16210715
(2R,3R,4R,5S,6R)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10457741
(2R,3R,4S,5R,6R)-2-(azidomethyl)-6-bromo-4-fluoro-3,5-bis(phenylmethoxy)oxane
CID 13688781
[(2R,3S,4R,5R,6R)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 20753306
[(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 20753307
(2R,3R,4S,5S,6S)-2-(azidomethyl)-5-fluoro-6-methyl-3,4-bis(phenylmethoxy)oxane
CID 60076891
(2R,4S,5S)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 91617087

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-5-azido-6-bromo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-5-azido-6-bromo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate (CID 11005474) is [(2R,3R,4R,5R,6R)-5-azido-6-bromo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-5-azido-6-bromo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-5-azido-6-bromo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Br)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R,6R)-5-azido-6-bromo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The InChIKey is NOHVLLTWOHQMJO-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H24BrN3O5/c1-15(27)28-14-18-20(29-12-16-8-4-2-5-9-16)21(19(25-26-24)22(23)31-18)30-13-17-10-6-3-7-11-17/h2-11,18-22H,12-14H2,1H3/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-5-azido-6-bromo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-5-azido-6-bromo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate has a molecular weight of 490.35 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-5-azido-6-bromo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11005474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).