[(1S,4S,5R,6R)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate

C12H15N3O6 — CID 11472013

IUPAC[(1S,4S,5R,6R)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C=C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C12H15N3O6/c1-6(16)19-10-5-4-9(14-15-13)11(20-7(2)17)12(10)21-8(3)18/h4-5,9-12H,1-3H3/t9-,10-,11+,12+/m0/s1
InChIKeyQKXGKBIZDLKXOX-NNYUYHANSA-N
MW297.27 g/mol
LogP1.03
Rot. Bonds4

About [(1S,4S,5R,6R)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate

[(1S,4S,5R,6R)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate (PubChem CID 11472013) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is [(1S,4S,5R,6R)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5R,6R)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate
PubChem CID11472013
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name[(1S,4S,5R,6R)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C=C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C12H15N3O6/c1-6(16)19-10-5-4-9(14-15-13)11(20-7(2)17)12(10)21-8(3)18/h4-5,9-12H,1-3H3/t9-,10-,11+,12+/m0/s1
InChIKeyQKXGKBIZDLKXOX-NNYUYHANSA-N
XLogP1.03
TPSA127.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] acetate
CID 134964212
[(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 139263513
trans-1-Acetoxy-4-azido-2-cyclohexene
CID 86590309
((2S,3S)-3-azido-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 86709012
(4-Azidocyclohex-2-en-1-yl) acetate
CID 91442346
[(1R,4R)-4-azidocyclohex-2-en-1-yl] acetate
CID 123765836
[(1R,4R,5S,6S)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate
CID 10924461
[(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate
CID 10934494
[(1R,2S,5S,6R)-6-acetyloxy-2,5-diazidocyclohex-3-en-1-yl] acetate
CID 10967900
[(1S,2R,5R,6S)-6-acetyloxy-2,5-diazidocyclohex-3-en-1-yl] acetate
CID 10967901
[(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate
CID 11021920
(3aR,4S,7S,7aR)-4-azido-7-(2-methoxypropan-2-yloxy)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
CID 11098047

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,6R)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,4S,5R,6R)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate (CID 11472013) is [(1S,4S,5R,6R)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4S,5R,6R)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4S,5R,6R)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C=C[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(1S,4S,5R,6R)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate?
The InChIKey is QKXGKBIZDLKXOX-NNYUYHANSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-6(16)19-10-5-4-9(14-15-13)11(20-7(2)17)12(10)21-8(3)18/h4-5,9-12H,1-3H3/t9-,10-,11+,12+/m0/s1.
What are the key properties of [(1S,4S,5R,6R)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate?
[(1S,4S,5R,6R)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate has a molecular weight of 297.27 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,6R)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 11472013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).