[(1S,6R,8aS)-6-(oxan-2-yloxy)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate

C15H23NO5 — CID 10085982

IUPAC[(1S,6R,8aS)-6-(oxan-2-yloxy)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)N2C[C@H](OC3CCCCO3)CC[C@@H]12
InChIInChI=1S/C15H23NO5/c1-10(17)20-13-8-14(18)16-9-11(5-6-12(13)16)21-15-4-2-3-7-19-15/h11-13,15H,2-9H2,1H3/t11-,12+,13+,15?/m1/s1
InChIKeyUMZGVZKAJHXYDP-MHDSIBQVSA-N
MW297.35 g/mol
LogP1.22
Rot. Bonds3

About [(1S,6R,8aS)-6-(oxan-2-yloxy)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate

[(1S,6R,8aS)-6-(oxan-2-yloxy)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate (PubChem CID 10085982) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is [(1S,6R,8aS)-6-(oxan-2-yloxy)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate.

Molecular Properties

Compound Name[(1S,6R,8aS)-6-(oxan-2-yloxy)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
PubChem CID10085982
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name[(1S,6R,8aS)-6-(oxan-2-yloxy)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)N2C[C@H](OC3CCCCO3)CC[C@@H]12
InChIInChI=1S/C15H23NO5/c1-10(17)20-13-8-14(18)16-9-11(5-6-12(13)16)21-15-4-2-3-7-19-15/h11-13,15H,2-9H2,1H3/t11-,12+,13+,15?/m1/s1
InChIKeyUMZGVZKAJHXYDP-MHDSIBQVSA-N
XLogP1.22
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R,8aS)-6-(oxan-2-yloxy)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate?
The IUPAC name of [(1S,6R,8aS)-6-(oxan-2-yloxy)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate (CID 10085982) is [(1S,6R,8aS)-6-(oxan-2-yloxy)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate.
What is the SMILES notation for [(1S,6R,8aS)-6-(oxan-2-yloxy)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate?
The canonical SMILES for [(1S,6R,8aS)-6-(oxan-2-yloxy)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate is CC(=O)O[C@H]1CC(=O)N2C[C@H](OC3CCCCO3)CC[C@@H]12.
What is the InChIKey of [(1S,6R,8aS)-6-(oxan-2-yloxy)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate?
The InChIKey is UMZGVZKAJHXYDP-MHDSIBQVSA-N. The full InChI is InChI=1S/C15H23NO5/c1-10(17)20-13-8-14(18)16-9-11(5-6-12(13)16)21-15-4-2-3-7-19-15/h11-13,15H,2-9H2,1H3/t11-,12+,13+,15?/m1/s1.
What are the key properties of [(1S,6R,8aS)-6-(oxan-2-yloxy)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate?
[(1S,6R,8aS)-6-(oxan-2-yloxy)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate has a molecular weight of 297.35 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,8aS)-6-(oxan-2-yloxy)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate is sourced from PubChem (CID 10085982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).