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

C15H19NO10 — CID 174135112

IUPAC[(5R,8R)-5,6,7-triacetyloxy-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](OC(C)=O)N2C(=O)OCC2[C@H]1OC(C)=O
InChIInChI=1S/C15H19NO10/c1-6(17)23-11-10-5-22-15(21)16(10)14(26-9(4)20)13(25-8(3)19)12(11)24-7(2)18/h10-14H,5H2,1-4H3/t10?,11-,12?,13?,14-/m1/s1
InChIKeyXTTAZDFRDKBHCS-YZYFRFPQSA-N
MW373.31 g/mol
LogP-0.49
Rot. Bonds4

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

[(5R,8R)-5,6,7-triacetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate (PubChem CID 174135112) has the molecular formula C15H19NO10 and a molecular weight of 373.31 g/mol. Its IUPAC name is [(5R,8R)-5,6,7-triacetyloxy-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)-5,6,7-triacetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
PubChem CID174135112
Molecular FormulaC15H19NO10
Molecular Weight373.31 g/mol
Exact Mass373.10
IUPAC Name[(5R,8R)-5,6,7-triacetyloxy-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](OC(C)=O)N2C(=O)OCC2[C@H]1OC(C)=O
InChIInChI=1S/C15H19NO10/c1-6(17)23-11-10-5-22-15(21)16(10)14(26-9(4)20)13(25-8(3)19)12(11)24-7(2)18/h10-14H,5H2,1-4H3/t10?,11-,12?,13?,14-/m1/s1
InChIKeyXTTAZDFRDKBHCS-YZYFRFPQSA-N
XLogP-0.49
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [(5R,8R)-5,6,7-triacetyloxy-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)-5,6,7-triacetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate (CID 174135112) is [(5R,8R)-5,6,7-triacetyloxy-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)-5,6,7-triacetyloxy-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)-5,6,7-triacetyloxy-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](OC(C)=O)N2C(=O)OCC2[C@H]1OC(C)=O.
What is the InChIKey of [(5R,8R)-5,6,7-triacetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate?
The InChIKey is XTTAZDFRDKBHCS-YZYFRFPQSA-N. The full InChI is InChI=1S/C15H19NO10/c1-6(17)23-11-10-5-22-15(21)16(10)14(26-9(4)20)13(25-8(3)19)12(11)24-7(2)18/h10-14H,5H2,1-4H3/t10?,11-,12?,13?,14-/m1/s1.
What are the key properties of [(5R,8R)-5,6,7-triacetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate?
[(5R,8R)-5,6,7-triacetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate has a molecular weight of 373.31 g/mol, XLogP of -0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8R)-5,6,7-triacetyloxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate is sourced from PubChem (CID 174135112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).