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

C13H16BrNO8 — CID 174135115

IUPAC[(5R,8R)-6,7-diacetyloxy-5-bromo-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@@H](Br)N2C(=O)OCC2[C@H]1OC(C)=O
InChIInChI=1S/C13H16BrNO8/c1-5(16)21-9-8-4-20-13(19)15(8)12(14)11(23-7(3)18)10(9)22-6(2)17/h8-12H,4H2,1-3H3/t8?,9-,10?,11?,12+/m1/s1
InChIKeyPSFYIIGUVZEARE-FSKVMLQNSA-N
MW394.17 g/mol
LogP0.34
Rot. Bonds3

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

[(5R,8R)-6,7-diacetyloxy-5-bromo-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate (PubChem CID 174135115) has the molecular formula C13H16BrNO8 and a molecular weight of 394.17 g/mol. Its IUPAC name is [(5R,8R)-6,7-diacetyloxy-5-bromo-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate.

Molecular Properties

Compound Name[(5R,8R)-6,7-diacetyloxy-5-bromo-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
PubChem CID174135115
Molecular FormulaC13H16BrNO8
Molecular Weight394.17 g/mol
Exact Mass393.01
IUPAC Name[(5R,8R)-6,7-diacetyloxy-5-bromo-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@@H](Br)N2C(=O)OCC2[C@H]1OC(C)=O
InChIInChI=1S/C13H16BrNO8/c1-5(16)21-9-8-4-20-13(19)15(8)12(14)11(23-7(3)18)10(9)22-6(2)17/h8-12H,4H2,1-3H3/t8?,9-,10?,11?,12+/m1/s1
InChIKeyPSFYIIGUVZEARE-FSKVMLQNSA-N
XLogP0.34
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.17
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze [(5R,8R)-6,7-diacetyloxy-5-bromo-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5R,8R)-6,7-diacetyloxy-5-bromo-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate?
The IUPAC name of [(5R,8R)-6,7-diacetyloxy-5-bromo-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate (CID 174135115) is [(5R,8R)-6,7-diacetyloxy-5-bromo-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate.
What is the SMILES notation for [(5R,8R)-6,7-diacetyloxy-5-bromo-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate?
The canonical SMILES for [(5R,8R)-6,7-diacetyloxy-5-bromo-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate is CC(=O)OC1C(OC(C)=O)[C@@H](Br)N2C(=O)OCC2[C@H]1OC(C)=O.
What is the InChIKey of [(5R,8R)-6,7-diacetyloxy-5-bromo-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate?
The InChIKey is PSFYIIGUVZEARE-FSKVMLQNSA-N. The full InChI is InChI=1S/C13H16BrNO8/c1-5(16)21-9-8-4-20-13(19)15(8)12(14)11(23-7(3)18)10(9)22-6(2)17/h8-12H,4H2,1-3H3/t8?,9-,10?,11?,12+/m1/s1.
What are the key properties of [(5R,8R)-6,7-diacetyloxy-5-bromo-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate?
[(5R,8R)-6,7-diacetyloxy-5-bromo-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate has a molecular weight of 394.17 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8R)-6,7-diacetyloxy-5-bromo-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate is sourced from PubChem (CID 174135115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).