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

C13H16FNO8 — CID 132601052

IUPAC[(5R,6R,7S,8S,8aR)-6,7-diacetyloxy-5-fluoro-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](F)N2C(=O)OC[C@@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C13H16FNO8/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
InChIKeyRKUJCSJNVQUGBM-IIRVCBMXSA-N
MW333.27 g/mol
LogP-0.09
Rot. Bonds3

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

[(5R,6R,7S,8S,8aR)-6,7-diacetyloxy-5-fluoro-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate (PubChem CID 132601052) has the molecular formula C13H16FNO8 and a molecular weight of 333.27 g/mol. Its IUPAC name is [(5R,6R,7S,8S,8aR)-6,7-diacetyloxy-5-fluoro-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate.

Molecular Properties

Compound Name[(5R,6R,7S,8S,8aR)-6,7-diacetyloxy-5-fluoro-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
PubChem CID132601052
Molecular FormulaC13H16FNO8
Molecular Weight333.27 g/mol
Exact Mass333.09
IUPAC Name[(5R,6R,7S,8S,8aR)-6,7-diacetyloxy-5-fluoro-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](F)N2C(=O)OC[C@@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C13H16FNO8/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
InChIKeyRKUJCSJNVQUGBM-IIRVCBMXSA-N
XLogP-0.09
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

1,6,7,8-Indolizinetetrol, octahydro-, tetraacetate (ester), (1S,6S,7R,8R,8aR)-
CID 102072919
[(2R,3R,4R,5R)-1-acetyl-3,4,5-triacetyloxypiperidin-2-yl]methyl acetate
CID 53386496
[(2R,3R,4R,5S)-1-acetyl-3,4,5-triacetyloxypiperidin-2-yl]methyl acetate
CID 102178557
1,6,7,8-Indolizinetetrol, octahydro-, tetraacetate (ester), 1S-(1alpha,6alpha,7beta,8beta,8abeta)-
CID 10594492
[(5R,7S,8R)-6,7-diacetyloxy-5-fluoro-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
CID 117907013
[(1S,2R,6S,7R,8R,8aR)-1,6,7,8-tetraacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate
CID 23249088
[(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
[(6R,7S,8aS)-6-acetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl] acetate
CID 101358491
methyl (2S,4S,5S)-4,5-diacetyloxy-2-(acetyloxymethyl)piperidine-1-carboxylate
CID 101735400
[(5R,6R,7S,8R,8aR)-6,7-diacetyloxy-5-fluoro-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
CID 132601053
(1-Acetyl-3,4,5-triacetyloxypiperidin-2-yl)methyl acetate
CID 74930201
[(5R,6R,7S,8R,8aR)-5,6,7-triacetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
CID 10714378

Frequently Asked Questions

What is the IUPAC name of [(5R,6R,7S,8S,8aR)-6,7-diacetyloxy-5-fluoro-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate?
The IUPAC name of [(5R,6R,7S,8S,8aR)-6,7-diacetyloxy-5-fluoro-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate (CID 132601052) is [(5R,6R,7S,8S,8aR)-6,7-diacetyloxy-5-fluoro-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,6R,7S,8S,8aR)-6,7-diacetyloxy-5-fluoro-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate?
The canonical SMILES for [(5R,6R,7S,8S,8aR)-6,7-diacetyloxy-5-fluoro-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](F)N2C(=O)OC[C@@H]2[C@@H]1OC(C)=O.
What is the InChIKey of [(5R,6R,7S,8S,8aR)-6,7-diacetyloxy-5-fluoro-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate?
The InChIKey is RKUJCSJNVQUGBM-IIRVCBMXSA-N. The full InChI is InChI=1S/C13H16FNO8/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,6R,7S,8S,8aR)-6,7-diacetyloxy-5-fluoro-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate?
[(5R,6R,7S,8S,8aR)-6,7-diacetyloxy-5-fluoro-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate has a molecular weight of 333.27 g/mol, XLogP of -0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R,7S,8S,8aR)-6,7-diacetyloxy-5-fluoro-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate is sourced from PubChem (CID 132601052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).