[(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate

C10H14BrN3O5 — CID 139611925

IUPAC[(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](N=[N+]=[N-])[C@@H](Br)O[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C10H14BrN3O5/c1-4-8(18-5(2)15)9(19-6(3)16)7(13-14-12)10(11)17-4/h4,7-10H,1-3H3/t4-,7-,8+,9-,10-/m0/s1
InChIKeyMBFHZPXLJHKHNI-SGZWNVLDSA-N
MW336.14 g/mol
LogP1.67
Rot. Bonds3

About [(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate

[(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate (PubChem CID 139611925) has the molecular formula C10H14BrN3O5 and a molecular weight of 336.14 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate
PubChem CID139611925
Molecular FormulaC10H14BrN3O5
Molecular Weight336.14 g/mol
Exact Mass335.01
IUPAC Name[(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](N=[N+]=[N-])[C@@H](Br)O[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C10H14BrN3O5/c1-4-8(18-5(2)15)9(19-6(3)16)7(13-14-12)10(11)17-4/h4,7-10H,1-3H3/t4-,7-,8+,9-,10-/m0/s1
InChIKeyMBFHZPXLJHKHNI-SGZWNVLDSA-N
XLogP1.67
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.14
LogP ≤ 51.67
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'}

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Related Compounds

[(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate
CID 133118759
[(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate
CID 71267608
(4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate
CID 3314692
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl] acetate
CID 11002676
[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate
CID 23249254
[(4S,5S)-2-acetyloxy-5-azido-4,6-dimethyloxan-3-yl] acetate
CID 118933629
[(2R,3R,4S,5R,6S)-3,5-diazido-2-methoxy-6-methyloxan-4-yl] acetate
CID 23249240
[(2S,3R,4S,5S,6S)-4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 101241637
(2-azido-4,5,6-trimethyloxan-3-yl) acetate
CID 121403642
[(3S,5S,6R)-5-amino-4-azido-2-methyl-6-propan-2-yloxyoxan-3-yl] acetate
CID 45357382
[(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate
CID 177403737
[(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate
CID 102586452

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate (CID 139611925) is [(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](N=[N+]=[N-])[C@@H](Br)O[C@@H](C)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate?
The InChIKey is MBFHZPXLJHKHNI-SGZWNVLDSA-N. The full InChI is InChI=1S/C10H14BrN3O5/c1-4-8(18-5(2)15)9(19-6(3)16)7(13-14-12)10(11)17-4/h4,7-10H,1-3H3/t4-,7-,8+,9-,10-/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate?
[(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate has a molecular weight of 336.14 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 139611925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).