[(1S,6R,7S,8R,8aR)-6,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate

C16H23NO8 — CID 10594492

IUPAC[(1S,6R,7S,8R,8aR)-6,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)CCN2C[C@H]1OC(C)=O
InChIInChI=1S/C16H23NO8/c1-8(18)22-12-5-6-17-7-13(23-9(2)19)15(24-10(3)20)16(14(12)17)25-11(4)21/h12-16H,5-7H2,1-4H3/t12-,13+,14+,15-,16+/m0/s1
InChIKeyVPQZMIYHYVIVPB-CQJMVSDSSA-N
MW357.36 g/mol
LogP-0.20
Rot. Bonds4

About [(1S,6R,7S,8R,8aR)-6,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate

[(1S,6R,7S,8R,8aR)-6,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate (PubChem CID 10594492) has the molecular formula C16H23NO8 and a molecular weight of 357.36 g/mol. Its IUPAC name is [(1S,6R,7S,8R,8aR)-6,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate.

Molecular Properties

Compound Name[(1S,6R,7S,8R,8aR)-6,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
PubChem CID10594492
Molecular FormulaC16H23NO8
Molecular Weight357.36 g/mol
Exact Mass357.14
IUPAC Name[(1S,6R,7S,8R,8aR)-6,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)CCN2C[C@H]1OC(C)=O
InChIInChI=1S/C16H23NO8/c1-8(18)22-12-5-6-17-7-13(23-9(2)19)15(24-10(3)20)16(14(12)17)25-11(4)21/h12-16H,5-7H2,1-4H3/t12-,13+,14+,15-,16+/m0/s1
InChIKeyVPQZMIYHYVIVPB-CQJMVSDSSA-N
XLogP-0.20
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
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 [(1S,6R,7S,8R,8aR)-6,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
The IUPAC name of [(1S,6R,7S,8R,8aR)-6,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate (CID 10594492) is [(1S,6R,7S,8R,8aR)-6,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate.
What is the SMILES notation for [(1S,6R,7S,8R,8aR)-6,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
The canonical SMILES for [(1S,6R,7S,8R,8aR)-6,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)CCN2C[C@H]1OC(C)=O.
What is the InChIKey of [(1S,6R,7S,8R,8aR)-6,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
The InChIKey is VPQZMIYHYVIVPB-CQJMVSDSSA-N. The full InChI is InChI=1S/C16H23NO8/c1-8(18)22-12-5-6-17-7-13(23-9(2)19)15(24-10(3)20)16(14(12)17)25-11(4)21/h12-16H,5-7H2,1-4H3/t12-,13+,14+,15-,16+/m0/s1.
What are the key properties of [(1S,6R,7S,8R,8aR)-6,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
[(1S,6R,7S,8R,8aR)-6,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate has a molecular weight of 357.36 g/mol, XLogP of -0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7S,8R,8aR)-6,7,8-triacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate is sourced from PubChem (CID 10594492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).