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

C13H17NO9 — CID 174137278

IUPAC[(5R,8R)-5,6-diacetyloxy-7-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
SMILESCC(=O)OC1C(O)[C@H](OC(C)=O)C2COC(=O)N2[C@@H]1OC(C)=O
InChIInChI=1S/C13H17NO9/c1-5(15)21-10-8-4-20-13(19)14(8)12(23-7(3)17)11(9(10)18)22-6(2)16/h8-12,18H,4H2,1-3H3/t8?,9?,10-,11?,12-/m1/s1
InChIKeyMPWPLJRZBJPNKE-NPLYTMANSA-N
MW331.28 g/mol
LogP-1.07
Rot. Bonds3

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

[(5R,8R)-5,6-diacetyloxy-7-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate (PubChem CID 174137278) has the molecular formula C13H17NO9 and a molecular weight of 331.28 g/mol. Its IUPAC name is [(5R,8R)-5,6-diacetyloxy-7-hydroxy-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-diacetyloxy-7-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
PubChem CID174137278
Molecular FormulaC13H17NO9
Molecular Weight331.28 g/mol
Exact Mass331.09
IUPAC Name[(5R,8R)-5,6-diacetyloxy-7-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
SMILESCC(=O)OC1C(O)[C@H](OC(C)=O)C2COC(=O)N2[C@@H]1OC(C)=O
InChIInChI=1S/C13H17NO9/c1-5(15)21-10-8-4-20-13(19)14(8)12(23-7(3)17)11(9(10)18)22-6(2)16/h8-12,18H,4H2,1-3H3/t8?,9?,10-,11?,12-/m1/s1
InChIKeyMPWPLJRZBJPNKE-NPLYTMANSA-N
XLogP-1.07
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-diacetyloxy-7-hydroxy-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-diacetyloxy-7-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate (CID 174137278) is [(5R,8R)-5,6-diacetyloxy-7-hydroxy-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-diacetyloxy-7-hydroxy-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-diacetyloxy-7-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate is CC(=O)OC1C(O)[C@H](OC(C)=O)C2COC(=O)N2[C@@H]1OC(C)=O.
What is the InChIKey of [(5R,8R)-5,6-diacetyloxy-7-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate?
The InChIKey is MPWPLJRZBJPNKE-NPLYTMANSA-N. The full InChI is InChI=1S/C13H17NO9/c1-5(15)21-10-8-4-20-13(19)14(8)12(23-7(3)17)11(9(10)18)22-6(2)16/h8-12,18H,4H2,1-3H3/t8?,9?,10-,11?,12-/m1/s1.
What are the key properties of [(5R,8R)-5,6-diacetyloxy-7-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate?
[(5R,8R)-5,6-diacetyloxy-7-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate has a molecular weight of 331.28 g/mol, XLogP of -1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8R)-5,6-diacetyloxy-7-hydroxy-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate is sourced from PubChem (CID 174137278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).