[(2R,3R,4R,6R)-3,4-diacetyloxy-6-azido-6-bromooxan-2-yl]methyl acetate

C12H16BrN3O7 — CID 54355862

IUPAC[(2R,3R,4R,6R)-3,4-diacetyloxy-6-azido-6-bromooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@](Br)(N=[N+]=[N-])C[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H16BrN3O7/c1-6(17)20-5-10-11(22-8(3)19)9(21-7(2)18)4-12(13,23-10)15-16-14/h9-11H,4-5H2,1-3H3/t9-,10-,11-,12-/m1/s1
InChIKeyUJAZFURUSCHBPS-DDHJBXDOSA-N
MW394.18 g/mol
LogP1.56
Rot. Bonds5

About [(2R,3R,4R,6R)-3,4-diacetyloxy-6-azido-6-bromooxan-2-yl]methyl acetate

[(2R,3R,4R,6R)-3,4-diacetyloxy-6-azido-6-bromooxan-2-yl]methyl acetate (PubChem CID 54355862) has the molecular formula C12H16BrN3O7 and a molecular weight of 394.18 g/mol. Its IUPAC name is [(2R,3R,4R,6R)-3,4-diacetyloxy-6-azido-6-bromooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,6R)-3,4-diacetyloxy-6-azido-6-bromooxan-2-yl]methyl acetate
PubChem CID54355862
Molecular FormulaC12H16BrN3O7
Molecular Weight394.18 g/mol
Exact Mass393.02
IUPAC Name[(2R,3R,4R,6R)-3,4-diacetyloxy-6-azido-6-bromooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@](Br)(N=[N+]=[N-])C[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C12H16BrN3O7/c1-6(17)20-5-10-11(22-8(3)19)9(21-7(2)18)4-12(13,23-10)15-16-14/h9-11H,4-5H2,1-3H3/t9-,10-,11-,12-/m1/s1
InChIKeyUJAZFURUSCHBPS-DDHJBXDOSA-N
XLogP1.56
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze [(2R,3R,4R,6R)-3,4-diacetyloxy-6-azido-6-bromooxan-2-yl]methyl acetate with MolForge

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Related Compounds

methyl (2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-azidooxane-2-carboxylate
CID 102215688
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-cyano-6-methoxyoxan-2-yl]methyl acetate
CID 10042194
[(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-azido-5-hydroxyoxan-2-yl]methyl acetate
CID 44626127
[(2R)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 70902422
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(2S,3R,4S,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 124546051
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816
[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903122
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903120
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-azidooxolan-2-yl]methyl acetate
CID 121222491

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6R)-3,4-diacetyloxy-6-azido-6-bromooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,6R)-3,4-diacetyloxy-6-azido-6-bromooxan-2-yl]methyl acetate (CID 54355862) is [(2R,3R,4R,6R)-3,4-diacetyloxy-6-azido-6-bromooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,6R)-3,4-diacetyloxy-6-azido-6-bromooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,6R)-3,4-diacetyloxy-6-azido-6-bromooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@](Br)(N=[N+]=[N-])C[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,6R)-3,4-diacetyloxy-6-azido-6-bromooxan-2-yl]methyl acetate?
The InChIKey is UJAZFURUSCHBPS-DDHJBXDOSA-N. The full InChI is InChI=1S/C12H16BrN3O7/c1-6(17)20-5-10-11(22-8(3)19)9(21-7(2)18)4-12(13,23-10)15-16-14/h9-11H,4-5H2,1-3H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of [(2R,3R,4R,6R)-3,4-diacetyloxy-6-azido-6-bromooxan-2-yl]methyl acetate?
[(2R,3R,4R,6R)-3,4-diacetyloxy-6-azido-6-bromooxan-2-yl]methyl acetate has a molecular weight of 394.18 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6R)-3,4-diacetyloxy-6-azido-6-bromooxan-2-yl]methyl acetate is sourced from PubChem (CID 54355862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).