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

C8H12ClN3O3 — CID 177403737

IUPAC[(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](N=[N+]=[N-])C[C@@H](Cl)O[C@H]1C
InChIInChI=1S/C8H12ClN3O3/c1-4-8(15-5(2)13)6(11-12-10)3-7(9)14-4/h4,6-8H,3H2,1-2H3/t4-,6-,7-,8+/m0/s1
InChIKeyDHUBLAFSCCVMDI-YDLFOAGRSA-N
MW233.66 g/mol
LogP1.97
Rot. Bonds2

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

[(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate (PubChem CID 177403737) has the molecular formula C8H12ClN3O3 and a molecular weight of 233.66 g/mol. Its IUPAC name is [(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate
PubChem CID177403737
Molecular FormulaC8H12ClN3O3
Molecular Weight233.66 g/mol
Exact Mass233.06
IUPAC Name[(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](N=[N+]=[N-])C[C@@H](Cl)O[C@H]1C
InChIInChI=1S/C8H12ClN3O3/c1-4-8(15-5(2)13)6(11-12-10)3-7(9)14-4/h4,6-8H,3H2,1-2H3/t4-,6-,7-,8+/m0/s1
InChIKeyDHUBLAFSCCVMDI-YDLFOAGRSA-N
XLogP1.97
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.66
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate
CID 71267608
[(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate
CID 133118759
[(2S,3S,4S,6S)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 13252618
[(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate
CID 101051062
[(2S,3S,4S,6R)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 70538899
(2-azido-4,5,6-trimethyloxan-3-yl) acetate
CID 121403642
[(1S,4S,6S)-2-azido-6-hydroxy-4-methylcyclohexyl] acetate
CID 167266541
[(2R,3R,5S,6R)-2-acetyloxy-5-azido-6-methyloxan-3-yl] acetate
CID 101123035
[(1R,2S,3S,4R,6S)-2-acetyloxy-4,6-diazido-3-(chloromethoxy)cyclohexyl] acetate
CID 102462538
[(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate
CID 139611925
[(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate
CID 167589067
[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate
CID 23249254

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate (CID 177403737) is [(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](N=[N+]=[N-])C[C@@H](Cl)O[C@H]1C.
What is the InChIKey of [(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate?
The InChIKey is DHUBLAFSCCVMDI-YDLFOAGRSA-N. The full InChI is InChI=1S/C8H12ClN3O3/c1-4-8(15-5(2)13)6(11-12-10)3-7(9)14-4/h4,6-8H,3H2,1-2H3/t4-,6-,7-,8+/m0/s1.
What are the key properties of [(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate?
[(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate has a molecular weight of 233.66 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 177403737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).