[(1S,2R,5R,6S)-6-acetyloxy-2,5-diazidocyclohex-3-en-1-yl] acetate

C10H12N6O4 — CID 10967901

IUPAC[(1S,2R,5R,6S)-6-acetyloxy-2,5-diazidocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C=C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C10H12N6O4/c1-5(17)19-9-7(13-15-11)3-4-8(14-16-12)10(9)20-6(2)18/h3-4,7-10H,1-2H3/t7-,8-,9+,10+/m1/s1
InChIKeyGKZNRMWTTYSYBH-IMSYWVGJSA-N
MW280.24 g/mol
LogP1.78
Rot. Bonds4

About [(1S,2R,5R,6S)-6-acetyloxy-2,5-diazidocyclohex-3-en-1-yl] acetate

[(1S,2R,5R,6S)-6-acetyloxy-2,5-diazidocyclohex-3-en-1-yl] acetate (PubChem CID 10967901) has the molecular formula C10H12N6O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is [(1S,2R,5R,6S)-6-acetyloxy-2,5-diazidocyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5R,6S)-6-acetyloxy-2,5-diazidocyclohex-3-en-1-yl] acetate
PubChem CID10967901
Molecular FormulaC10H12N6O4
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Name[(1S,2R,5R,6S)-6-acetyloxy-2,5-diazidocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C=C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C10H12N6O4/c1-5(17)19-9-7(13-15-11)3-4-8(14-16-12)10(9)20-6(2)18/h3-4,7-10H,1-2H3/t7-,8-,9+,10+/m1/s1
InChIKeyGKZNRMWTTYSYBH-IMSYWVGJSA-N
XLogP1.78
TPSA150.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(1R,6S)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium
CID 3071591
[(1S,4R,5R,6R)-5,6-diacetyloxy-4-(trimethylazaniumyl)cyclohex-2-en-1-yl]-trimethylazanium
CID 3071593
[(1R,4R,5S,6S)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate
CID 10924461
[(1R,2S,5S,6R)-6-acetyloxy-2,5-diazidocyclohex-3-en-1-yl] acetate
CID 10967900
[(2S,3R,4R)-4-azido-2-methyl-3,4-dihydro-2H-pyran-3-yl] acetate
CID 11217826
[(1S,4S,5R,6R)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate
CID 11472013
[(2S,3R,4S)-4-azido-2-methyl-3,4-dihydro-2H-pyran-3-yl] acetate
CID 14447114
[(1S,2R,5S,6R)-6,7-diacetyloxy-2,5-diazidocyclohept-3-en-1-yl] acetate
CID 21581212
[(1R,2R)-2-azidocyclohex-3-en-1-yl] acetate
CID 130762374
[(2R,3R,4S)-4-azido-2-methyl-3,4-dihydro-2H-pyran-3-yl] acetate
CID 130909470

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6S)-6-acetyloxy-2,5-diazidocyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,2R,5R,6S)-6-acetyloxy-2,5-diazidocyclohex-3-en-1-yl] acetate (CID 10967901) is [(1S,2R,5R,6S)-6-acetyloxy-2,5-diazidocyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2R,5R,6S)-6-acetyloxy-2,5-diazidocyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2R,5R,6S)-6-acetyloxy-2,5-diazidocyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C=C[C@H]1N=[N+]=[N-].
What is the InChIKey of [(1S,2R,5R,6S)-6-acetyloxy-2,5-diazidocyclohex-3-en-1-yl] acetate?
The InChIKey is GKZNRMWTTYSYBH-IMSYWVGJSA-N. The full InChI is InChI=1S/C10H12N6O4/c1-5(17)19-9-7(13-15-11)3-4-8(14-16-12)10(9)20-6(2)18/h3-4,7-10H,1-2H3/t7-,8-,9+,10+/m1/s1.
What are the key properties of [(1S,2R,5R,6S)-6-acetyloxy-2,5-diazidocyclohex-3-en-1-yl] acetate?
[(1S,2R,5R,6S)-6-acetyloxy-2,5-diazidocyclohex-3-en-1-yl] acetate has a molecular weight of 280.24 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6S)-6-acetyloxy-2,5-diazidocyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 10967901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).