[(6R,7R,8aS)-6-acetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate

C11H15NO6 — CID 101352054

IUPAC[(6R,7R,8aS)-6-acetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2COC(=O)N2C[C@H]1OC(C)=O
InChIInChI=1S/C11H15NO6/c1-6(13)17-9-3-8-5-16-11(15)12(8)4-10(9)18-7(2)14/h8-10H,3-5H2,1-2H3/t8-,9+,10+/m0/s1
InChIKeyULAGFTAIPSZYNX-IVZWLZJFSA-N
MW257.24 g/mol
LogP0.07
Rot. Bonds2

About [(6R,7R,8aS)-6-acetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate

[(6R,7R,8aS)-6-acetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate (PubChem CID 101352054) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is [(6R,7R,8aS)-6-acetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate.

Molecular Properties

Compound Name[(6R,7R,8aS)-6-acetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate
PubChem CID101352054
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name[(6R,7R,8aS)-6-acetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2COC(=O)N2C[C@H]1OC(C)=O
InChIInChI=1S/C11H15NO6/c1-6(13)17-9-3-8-5-16-11(15)12(8)4-10(9)18-7(2)14/h8-10H,3-5H2,1-2H3/t8-,9+,10+/m0/s1
InChIKeyULAGFTAIPSZYNX-IVZWLZJFSA-N
XLogP0.07
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6R,7R,8aS)-6-acetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate?
The IUPAC name of [(6R,7R,8aS)-6-acetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate (CID 101352054) is [(6R,7R,8aS)-6-acetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate.
What is the SMILES notation for [(6R,7R,8aS)-6-acetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate?
The canonical SMILES for [(6R,7R,8aS)-6-acetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate is CC(=O)O[C@@H]1C[C@H]2COC(=O)N2C[C@H]1OC(C)=O.
What is the InChIKey of [(6R,7R,8aS)-6-acetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate?
The InChIKey is ULAGFTAIPSZYNX-IVZWLZJFSA-N. The full InChI is InChI=1S/C11H15NO6/c1-6(13)17-9-3-8-5-16-11(15)12(8)4-10(9)18-7(2)14/h8-10H,3-5H2,1-2H3/t8-,9+,10+/m0/s1.
What are the key properties of [(6R,7R,8aS)-6-acetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate?
[(6R,7R,8aS)-6-acetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate has a molecular weight of 257.24 g/mol, XLogP of 0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7R,8aS)-6-acetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate is sourced from PubChem (CID 101352054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).