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

C18H23NO11 — CID 67722587

IUPAC[(1S)-1,6,7,8-tetraacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
SMILESCC(=O)OC1C(=O)N2CC(OC(C)=O)[C@@H](OC(C)=O)C2C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H23NO11/c1-7(20)26-12-6-19-13(14(12)27-8(2)21)15(28-9(3)22)16(29-10(4)23)17(18(19)25)30-11(5)24/h12-17H,6H2,1-5H3/t12?,13?,14-,15?,16?,17?/m1/s1
InChIKeyLOSLILMBKQHCLZ-GSVLIZDISA-N
MW429.38 g/mol
LogP-1.13
Rot. Bonds5

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

[(1S)-1,6,7,8-tetraacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate (PubChem CID 67722587) has the molecular formula C18H23NO11 and a molecular weight of 429.38 g/mol. Its IUPAC name is [(1S)-1,6,7,8-tetraacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate.

Molecular Properties

Compound Name[(1S)-1,6,7,8-tetraacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
PubChem CID67722587
Molecular FormulaC18H23NO11
Molecular Weight429.38 g/mol
Exact Mass429.13
IUPAC Name[(1S)-1,6,7,8-tetraacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
SMILESCC(=O)OC1C(=O)N2CC(OC(C)=O)[C@@H](OC(C)=O)C2C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H23NO11/c1-7(20)26-12-6-19-13(14(12)27-8(2)21)15(28-9(3)22)16(29-10(4)23)17(18(19)25)30-11(5)24/h12-17H,6H2,1-5H3/t12?,13?,14-,15?,16?,17?/m1/s1
InChIKeyLOSLILMBKQHCLZ-GSVLIZDISA-N
XLogP-1.13
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.38
LogP ≤ 5-1.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 [(1S)-1,6,7,8-tetraacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate?
The IUPAC name of [(1S)-1,6,7,8-tetraacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate (CID 67722587) is [(1S)-1,6,7,8-tetraacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate.
What is the SMILES notation for [(1S)-1,6,7,8-tetraacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate?
The canonical SMILES for [(1S)-1,6,7,8-tetraacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate is CC(=O)OC1C(=O)N2CC(OC(C)=O)[C@@H](OC(C)=O)C2C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(1S)-1,6,7,8-tetraacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate?
The InChIKey is LOSLILMBKQHCLZ-GSVLIZDISA-N. The full InChI is InChI=1S/C18H23NO11/c1-7(20)26-12-6-19-13(14(12)27-8(2)21)15(28-9(3)22)16(29-10(4)23)17(18(19)25)30-11(5)24/h12-17H,6H2,1-5H3/t12?,13?,14-,15?,16?,17?/m1/s1.
What are the key properties of [(1S)-1,6,7,8-tetraacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate?
[(1S)-1,6,7,8-tetraacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate has a molecular weight of 429.38 g/mol, XLogP of -1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,6,7,8-tetraacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate is sourced from PubChem (CID 67722587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).