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

C11H15ClN6O5 — CID 102462538

IUPAC[(1R,2S,3S,4R,6S)-2-acetyloxy-4,6-diazido-3-(chloromethoxy)cyclohexyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OCCl)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C11H15ClN6O5/c1-5(19)22-10-8(16-18-14)3-7(15-17-13)9(21-4-12)11(10)23-6(2)20/h7-11H,3-4H2,1-2H3/t7-,8+,9+,10-,11-/m1/s1
InChIKeyLTPCLKPQYPZJMN-ZKKRXERASA-N
MW346.73 g/mol
LogP2.19
Rot. Bonds6

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

[(1R,2S,3S,4R,6S)-2-acetyloxy-4,6-diazido-3-(chloromethoxy)cyclohexyl] acetate (PubChem CID 102462538) has the molecular formula C11H15ClN6O5 and a molecular weight of 346.73 g/mol. Its IUPAC name is [(1R,2S,3S,4R,6S)-2-acetyloxy-4,6-diazido-3-(chloromethoxy)cyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,4R,6S)-2-acetyloxy-4,6-diazido-3-(chloromethoxy)cyclohexyl] acetate
PubChem CID102462538
Molecular FormulaC11H15ClN6O5
Molecular Weight346.73 g/mol
Exact Mass346.08
IUPAC Name[(1R,2S,3S,4R,6S)-2-acetyloxy-4,6-diazido-3-(chloromethoxy)cyclohexyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OCCl)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C11H15ClN6O5/c1-5(19)22-10-8(16-18-14)3-7(15-17-13)9(21-4-12)11(10)23-6(2)20/h7-11H,3-4H2,1-2H3/t7-,8+,9+,10-,11-/m1/s1
InChIKeyLTPCLKPQYPZJMN-ZKKRXERASA-N
XLogP2.19
TPSA159.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.73
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze [(1R,2S,3S,4R,6S)-2-acetyloxy-4,6-diazido-3-(chloromethoxy)cyclohexyl] acetate with MolForge

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Related Compounds

[(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate
CID 101051062
[(1R,3S,4R,6S)-3-acetyloxy-4,6-diazido-2-phenylmethoxycyclohexyl] acetate
CID 102410576
[(1S,4S,6S)-2-azido-6-hydroxy-4-methylcyclohexyl] acetate
CID 167266541
[(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate
CID 167589067
[(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate
CID 71267608
[(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate
CID 132937524
[(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate
CID 177403737
[(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate
CID 135016662
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate
CID 102318487
[2-acetyloxy-4,6-diazido-3-[3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxycyclohexyl] acetate
CID 167599081
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate
CID 11181802
[(1S,3R,4R)-4-azido-3-hydroxycyclohexyl] acetate
CID 89412313

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,6S)-2-acetyloxy-4,6-diazido-3-(chloromethoxy)cyclohexyl] acetate?
The IUPAC name of [(1R,2S,3S,4R,6S)-2-acetyloxy-4,6-diazido-3-(chloromethoxy)cyclohexyl] acetate (CID 102462538) is [(1R,2S,3S,4R,6S)-2-acetyloxy-4,6-diazido-3-(chloromethoxy)cyclohexyl] acetate.
What is the SMILES notation for [(1R,2S,3S,4R,6S)-2-acetyloxy-4,6-diazido-3-(chloromethoxy)cyclohexyl] acetate?
The canonical SMILES for [(1R,2S,3S,4R,6S)-2-acetyloxy-4,6-diazido-3-(chloromethoxy)cyclohexyl] acetate is CC(=O)O[C@@H]1[C@@H](OCCl)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,3S,4R,6S)-2-acetyloxy-4,6-diazido-3-(chloromethoxy)cyclohexyl] acetate?
The InChIKey is LTPCLKPQYPZJMN-ZKKRXERASA-N. The full InChI is InChI=1S/C11H15ClN6O5/c1-5(19)22-10-8(16-18-14)3-7(15-17-13)9(21-4-12)11(10)23-6(2)20/h7-11H,3-4H2,1-2H3/t7-,8+,9+,10-,11-/m1/s1.
What are the key properties of [(1R,2S,3S,4R,6S)-2-acetyloxy-4,6-diazido-3-(chloromethoxy)cyclohexyl] acetate?
[(1R,2S,3S,4R,6S)-2-acetyloxy-4,6-diazido-3-(chloromethoxy)cyclohexyl] acetate has a molecular weight of 346.73 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R,6S)-2-acetyloxy-4,6-diazido-3-(chloromethoxy)cyclohexyl] acetate is sourced from PubChem (CID 102462538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).