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

C16H21NO9 — CID 11360731

IUPAC[(1R,2S,7R,8R,8aS)-1,2,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)CC(=O)N2C[C@@H]1OC(C)=O
InChIInChI=1S/C16H21NO9/c1-7(18)23-11-5-13(22)17-6-12(24-8(2)19)16(26-10(4)21)14(17)15(11)25-9(3)20/h11-12,14-16H,5-6H2,1-4H3/t11-,12+,14+,15+,16+/m1/s1
InChIKeyNKEMBNSJLBNDEB-MLEONAHRSA-N
MW371.34 g/mol
LogP-0.67
Rot. Bonds4

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

[(1R,2S,7R,8R,8aS)-1,2,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate (PubChem CID 11360731) has the molecular formula C16H21NO9 and a molecular weight of 371.34 g/mol. Its IUPAC name is [(1R,2S,7R,8R,8aS)-1,2,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,7R,8R,8aS)-1,2,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate
PubChem CID11360731
Molecular FormulaC16H21NO9
Molecular Weight371.34 g/mol
Exact Mass371.12
IUPAC Name[(1R,2S,7R,8R,8aS)-1,2,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)CC(=O)N2C[C@@H]1OC(C)=O
InChIInChI=1S/C16H21NO9/c1-7(18)23-11-5-13(22)17-6-12(24-8(2)19)16(26-10(4)21)14(17)15(11)25-9(3)20/h11-12,14-16H,5-6H2,1-4H3/t11-,12+,14+,15+,16+/m1/s1
InChIKeyNKEMBNSJLBNDEB-MLEONAHRSA-N
XLogP-0.67
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1R,2S,7R,8R,8aS)-1,2,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,7R,8R,8aS)-1,2,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate?
The IUPAC name of [(1R,2S,7R,8R,8aS)-1,2,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate (CID 11360731) is [(1R,2S,7R,8R,8aS)-1,2,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate.
What is the SMILES notation for [(1R,2S,7R,8R,8aS)-1,2,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate?
The canonical SMILES for [(1R,2S,7R,8R,8aS)-1,2,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate is CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)CC(=O)N2C[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,7R,8R,8aS)-1,2,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate?
The InChIKey is NKEMBNSJLBNDEB-MLEONAHRSA-N. The full InChI is InChI=1S/C16H21NO9/c1-7(18)23-11-5-13(22)17-6-12(24-8(2)19)16(26-10(4)21)14(17)15(11)25-9(3)20/h11-12,14-16H,5-6H2,1-4H3/t11-,12+,14+,15+,16+/m1/s1.
What are the key properties of [(1R,2S,7R,8R,8aS)-1,2,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate?
[(1R,2S,7R,8R,8aS)-1,2,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate has a molecular weight of 371.34 g/mol, XLogP of -0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,7R,8R,8aS)-1,2,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate is sourced from PubChem (CID 11360731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).