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

C12H15N3O6 — CID 10924461

IUPAC[(1R,4R,5S,6S)-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+/m1/s1
InChIKeyQKXGKBIZDLKXOX-WYUUTHIRSA-N
MW297.27 g/mol
LogP1.03
Rot. Bonds4

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

[(1R,4R,5S,6S)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate (PubChem CID 10924461) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is [(1R,4R,5S,6S)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4R,5S,6S)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate
PubChem CID10924461
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name[(1R,4R,5S,6S)-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+/m1/s1
InChIKeyQKXGKBIZDLKXOX-WYUUTHIRSA-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,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
CID 14803164
[(1R,2R,3R,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate
CID 101203626
[(1R,4S,5R,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 101203630
[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 102518583
[(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 11128106
[(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate
CID 101051062
[(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate
CID 102586452
[(1S,4S,6S)-2-azido-6-hydroxy-4-methylcyclohexyl] acetate
CID 167266541
[(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate
CID 132937524
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate
CID 11702173
[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
[(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate
CID 133118759

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5S,6S)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,4R,5S,6S)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate (CID 10924461) is [(1R,4R,5S,6S)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4R,5S,6S)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4R,5S,6S)-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 [(1R,4R,5S,6S)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate?
The InChIKey is QKXGKBIZDLKXOX-WYUUTHIRSA-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+/m1/s1.
What are the key properties of [(1R,4R,5S,6S)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate?
[(1R,4R,5S,6S)-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 [(1R,4R,5S,6S)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 10924461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).