[(1S,2R,8R,8aR)-1,2-bis(acetylperoxy)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] ethaneperoxoate

C14H19NO10 — CID 22857247

IUPAC[(1S,2R,8R,8aR)-1,2-bis(acetylperoxy)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] ethaneperoxoate
SMILESCC(=O)OO[C@H]1[C@H]2[C@H](OOC(C)=O)CCC(=O)N2C[C@H]1OOC(C)=O
InChIInChI=1S/C14H19NO10/c1-7(16)20-23-10-4-5-12(19)15-6-11(24-21-8(2)17)14(13(10)15)25-22-9(3)18/h10-11,13-14H,4-6H2,1-3H3/t10-,11-,13-,14-/m1/s1
InChIKeyFHYWWTHQPXOYSH-HBJVGIJOSA-N
MW361.30 g/mol
LogP-0.42
Rot. Bonds6

About [(1S,2R,8R,8aR)-1,2-bis(acetylperoxy)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] ethaneperoxoate

[(1S,2R,8R,8aR)-1,2-bis(acetylperoxy)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] ethaneperoxoate (PubChem CID 22857247) has the molecular formula C14H19NO10 and a molecular weight of 361.30 g/mol. Its IUPAC name is [(1S,2R,8R,8aR)-1,2-bis(acetylperoxy)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] ethaneperoxoate.

Molecular Properties

Compound Name[(1S,2R,8R,8aR)-1,2-bis(acetylperoxy)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] ethaneperoxoate
PubChem CID22857247
Molecular FormulaC14H19NO10
Molecular Weight361.30 g/mol
Exact Mass361.10
IUPAC Name[(1S,2R,8R,8aR)-1,2-bis(acetylperoxy)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] ethaneperoxoate
SMILESCC(=O)OO[C@H]1[C@H]2[C@H](OOC(C)=O)CCC(=O)N2C[C@H]1OOC(C)=O
InChIInChI=1S/C14H19NO10/c1-7(16)20-23-10-4-5-12(19)15-6-11(24-21-8(2)17)14(13(10)15)25-22-9(3)18/h10-11,13-14H,4-6H2,1-3H3/t10-,11-,13-,14-/m1/s1
InChIKeyFHYWWTHQPXOYSH-HBJVGIJOSA-N
XLogP-0.42
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,8R,8aR)-1,2-bis(acetylperoxy)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] ethaneperoxoate?
The IUPAC name of [(1S,2R,8R,8aR)-1,2-bis(acetylperoxy)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] ethaneperoxoate (CID 22857247) is [(1S,2R,8R,8aR)-1,2-bis(acetylperoxy)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] ethaneperoxoate.
What is the SMILES notation for [(1S,2R,8R,8aR)-1,2-bis(acetylperoxy)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] ethaneperoxoate?
The canonical SMILES for [(1S,2R,8R,8aR)-1,2-bis(acetylperoxy)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] ethaneperoxoate is CC(=O)OO[C@H]1[C@H]2[C@H](OOC(C)=O)CCC(=O)N2C[C@H]1OOC(C)=O.
What is the InChIKey of [(1S,2R,8R,8aR)-1,2-bis(acetylperoxy)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] ethaneperoxoate?
The InChIKey is FHYWWTHQPXOYSH-HBJVGIJOSA-N. The full InChI is InChI=1S/C14H19NO10/c1-7(16)20-23-10-4-5-12(19)15-6-11(24-21-8(2)17)14(13(10)15)25-22-9(3)18/h10-11,13-14H,4-6H2,1-3H3/t10-,11-,13-,14-/m1/s1.
What are the key properties of [(1S,2R,8R,8aR)-1,2-bis(acetylperoxy)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] ethaneperoxoate?
[(1S,2R,8R,8aR)-1,2-bis(acetylperoxy)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] ethaneperoxoate has a molecular weight of 361.30 g/mol, XLogP of -0.42, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,8R,8aR)-1,2-bis(acetylperoxy)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] ethaneperoxoate is sourced from PubChem (CID 22857247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).