[(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate

C10H14N6O5 — CID 101051062

IUPAC[(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C(O)[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C10H14N6O5/c1-4(17)20-9-6(13-15-11)3-7(14-16-12)10(8(9)19)21-5(2)18/h6-10,19H,3H2,1-2H3/t6-,7+,8?,9+,10-
InChIKeyCGRDDYVJGZMFAP-KOIWVBIESA-N
MW298.26 g/mol
LogP0.97
Rot. Bonds4

About [(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate

[(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate (PubChem CID 101051062) has the molecular formula C10H14N6O5 and a molecular weight of 298.26 g/mol. Its IUPAC name is [(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate
PubChem CID101051062
Molecular FormulaC10H14N6O5
Molecular Weight298.26 g/mol
Exact Mass298.10
IUPAC Name[(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C(O)[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C10H14N6O5/c1-4(17)20-9-6(13-15-11)3-7(14-16-12)10(8(9)19)21-5(2)18/h6-10,19H,3H2,1-2H3/t6-,7+,8?,9+,10-
InChIKeyCGRDDYVJGZMFAP-KOIWVBIESA-N
XLogP0.97
TPSA170.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 [(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate
CID 167589067
[(1S,4S,6S)-2-azido-6-hydroxy-4-methylcyclohexyl] acetate
CID 167266541
[(1R,2S,3S,4R,6S)-2-acetyloxy-4,6-diazido-3-(chloromethoxy)cyclohexyl] acetate
CID 102462538
[(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate
CID 71267608
[(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate
CID 102586452
[(2S,3R,6R)-4,6-diazido-3-[[(2S,4S)-3-azido-4-hydroxy-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl] acetate
CID 158078419
[(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate
CID 132937524
[(1S,3R,4R)-4-azido-3-hydroxycyclohexyl] acetate
CID 89412313
[(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate
CID 177403737
[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate
CID 102410576
[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-3,5-dibutoxy-4-fluorooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
CID 168793311
[(2R,3R,5S,6R)-2-acetyloxy-5-azido-6-methyloxan-3-yl] acetate
CID 101123035

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate?
The IUPAC name of [(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate (CID 101051062) is [(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate.
What is the SMILES notation for [(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate?
The canonical SMILES for [(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate is CC(=O)O[C@@H]1C(O)[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-].
What is the InChIKey of [(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate?
The InChIKey is CGRDDYVJGZMFAP-KOIWVBIESA-N. The full InChI is InChI=1S/C10H14N6O5/c1-4(17)20-9-6(13-15-11)3-7(14-16-12)10(8(9)19)21-5(2)18/h6-10,19H,3H2,1-2H3/t6-,7+,8?,9+,10-.
What are the key properties of [(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate?
[(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate has a molecular weight of 298.26 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate is sourced from PubChem (CID 101051062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).