[(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate

C11H15N3O7 — CID 11702173

IUPAC[(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])OC[C@@H]1OC(C)=O
InChIInChI=1S/C11H15N3O7/c1-5(15)19-8-4-18-11(13-14-12)10(21-7(3)17)9(8)20-6(2)16/h8-11H,4H2,1-3H3/t8-,9-,10+,11+/m0/s1
InChIKeyLMAJKBXVWKPVDF-UKKRHICBSA-N
MW301.26 g/mol
LogP0.45
Rot. Bonds4

About [(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate

[(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate (PubChem CID 11702173) has the molecular formula C11H15N3O7 and a molecular weight of 301.26 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate
PubChem CID11702173
Molecular FormulaC11H15N3O7
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])OC[C@@H]1OC(C)=O
InChIInChI=1S/C11H15N3O7/c1-5(15)19-8-4-18-11(13-14-12)10(21-7(3)17)9(8)20-6(2)16/h8-11H,4H2,1-3H3/t8-,9-,10+,11+/m0/s1
InChIKeyLMAJKBXVWKPVDF-UKKRHICBSA-N
XLogP0.45
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate with MolForge

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Related Compounds

[(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 46868319
[(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate
CID 133118759
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 153365112
[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
CID 134859457
(2-azido-4,5,6-trimethyloxan-3-yl) acetate
CID 121403642
[(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate
CID 132937524
[(2R,3R,5S,6R)-2-acetyloxy-5-azido-6-methyloxan-3-yl] acetate
CID 101123035
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-azidooxolan-2-yl]methyl acetate
CID 121222491

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate (CID 11702173) is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])OC[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate?
The InChIKey is LMAJKBXVWKPVDF-UKKRHICBSA-N. The full InChI is InChI=1S/C11H15N3O7/c1-5(15)19-8-4-18-11(13-14-12)10(21-7(3)17)9(8)20-6(2)16/h8-11H,4H2,1-3H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate?
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate has a molecular weight of 301.26 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate is sourced from PubChem (CID 11702173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).