[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-bromo-6-hydroxyoxan-3-yl] acetate

C12H16BrN3O8 — CID 71150166

IUPAC[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-bromo-6-hydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CN=[N+]=[N-])O[C@@](O)(Br)[C@@H]1OC(C)=O
InChIInChI=1S/C12H16BrN3O8/c1-5(17)21-9-8(4-15-16-14)24-12(13,20)11(23-7(3)19)10(9)22-6(2)18/h8-11,20H,4H2,1-3H3/t8-,9-,10+,11-,12-/m1/s1
InChIKeyVMXDTCDDGGZPHX-RMPHRYRLSA-N
MW410.18 g/mol
LogP0.53
Rot. Bonds5

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-bromo-6-hydroxyoxan-3-yl] acetate

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-bromo-6-hydroxyoxan-3-yl] acetate (PubChem CID 71150166) has the molecular formula C12H16BrN3O8 and a molecular weight of 410.18 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-bromo-6-hydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-bromo-6-hydroxyoxan-3-yl] acetate
PubChem CID71150166
Molecular FormulaC12H16BrN3O8
Molecular Weight410.18 g/mol
Exact Mass409.01
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-bromo-6-hydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CN=[N+]=[N-])O[C@@](O)(Br)[C@@H]1OC(C)=O
InChIInChI=1S/C12H16BrN3O8/c1-5(17)21-9-8(4-15-16-14)24-12(13,20)11(23-7(3)19)10(9)22-6(2)18/h8-11,20H,4H2,1-3H3/t8-,9-,10+,11-,12-/m1/s1
InChIKeyVMXDTCDDGGZPHX-RMPHRYRLSA-N
XLogP0.53
TPSA157.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.18
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(azidomethyl)-2-methoxyoxolan-2-yl]methyl acetate
CID 131874094
[(2R,3R,4S,5S)-4-acetyloxy-5-(1-acetyloxyethyl)-2-(azidomethyl)-5-hydroxyoxolan-3-yl] acetate
CID 90470197
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromo-6-hydroxy-2-methyloxan-3-yl] acetate
CID 69341993
[(2R,3R,4R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl] acetate
CID 54536597
[(3R,4R,5S)-4,5,6-triacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 44544434
[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 15882823
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-(azidomethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 72702685
[(3S,4R,5S)-4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate
CID 45050049
[(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate
CID 134856577
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 172765309
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-phosphonooxyoxan-3-yl] acetate
CID 11504450
methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-azidooxane-2-carboxylate
CID 102215688

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-bromo-6-hydroxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-bromo-6-hydroxyoxan-3-yl] acetate (CID 71150166) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-bromo-6-hydroxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-bromo-6-hydroxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-bromo-6-hydroxyoxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CN=[N+]=[N-])O[C@@](O)(Br)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-bromo-6-hydroxyoxan-3-yl] acetate?
The InChIKey is VMXDTCDDGGZPHX-RMPHRYRLSA-N. The full InChI is InChI=1S/C12H16BrN3O8/c1-5(17)21-9-8(4-15-16-14)24-12(13,20)11(23-7(3)19)10(9)22-6(2)18/h8-11,20H,4H2,1-3H3/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-bromo-6-hydroxyoxan-3-yl] acetate?
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-bromo-6-hydroxyoxan-3-yl] acetate has a molecular weight of 410.18 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-(azidomethyl)-6-bromo-6-hydroxyoxan-3-yl] acetate is sourced from PubChem (CID 71150166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).