[(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate

C9H13N3O6 — CID 132937524

IUPAC[(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](N=[N+]=[N-])COC(O)[C@@H]1OC(C)=O
InChIInChI=1S/C9H13N3O6/c1-4(13)17-7-6(11-12-10)3-16-9(15)8(7)18-5(2)14/h6-9,15H,3H2,1-2H3/t6-,7-,8+,9?/m0/s1
InChIKeySESRVIYODAAJBJ-VTBDLZGYSA-N
MW259.22 g/mol
LogP-0.12
Rot. Bonds3

About [(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate

[(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate (PubChem CID 132937524) has the molecular formula C9H13N3O6 and a molecular weight of 259.22 g/mol. Its IUPAC name is [(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate
PubChem CID132937524
Molecular FormulaC9H13N3O6
Molecular Weight259.22 g/mol
Exact Mass259.08
IUPAC Name[(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](N=[N+]=[N-])COC(O)[C@@H]1OC(C)=O
InChIInChI=1S/C9H13N3O6/c1-4(13)17-7-6(11-12-10)3-16-9(15)8(7)18-5(2)14/h6-9,15H,3H2,1-2H3/t6-,7-,8+,9?/m0/s1
InChIKeySESRVIYODAAJBJ-VTBDLZGYSA-N
XLogP-0.12
TPSA130.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate
CID 101051062
[(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
[(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate
CID 102586452
[(1R,2S,3S,4R,6S)-2-acetyloxy-4,6-diazido-3-(chloromethoxy)cyclohexyl] acetate
CID 102462538
[(3R,4S,5R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate
CID 91847015
[(3S,4S,5R,6R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate
CID 91848771
[(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
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-azidooxan-3-yl] acetate
CID 11702173
(2R,4R,5S)-5-azidooxane-2,3,4-triol
CID 58572353

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate?
The IUPAC name of [(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate (CID 132937524) is [(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate.
What is the SMILES notation for [(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate?
The canonical SMILES for [(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate is CC(=O)O[C@H]1[C@@H](N=[N+]=[N-])COC(O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate?
The InChIKey is SESRVIYODAAJBJ-VTBDLZGYSA-N. The full InChI is InChI=1S/C9H13N3O6/c1-4(13)17-7-6(11-12-10)3-16-9(15)8(7)18-5(2)14/h6-9,15H,3H2,1-2H3/t6-,7-,8+,9?/m0/s1.
What are the key properties of [(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate?
[(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate has a molecular weight of 259.22 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate is sourced from PubChem (CID 132937524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).