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

C16H23NO8 — CID 22857249

IUPAC[(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
SMILESCCOC1CC(=O)N2C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2[C@H]1OC(C)=O
InChIInChI=1S/C16H23NO8/c1-5-22-11-6-13(21)17-7-12(23-8(2)18)16(25-10(4)20)14(17)15(11)24-9(3)19/h11-12,14-16H,5-7H2,1-4H3/t11?,12-,14-,15+,16-/m1/s1
InChIKeyDPWSEBAGKVELAP-LTBDAJDESA-N
MW357.36 g/mol
LogP-0.20
Rot. Bonds5

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

[(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate (PubChem CID 22857249) has the molecular formula C16H23NO8 and a molecular weight of 357.36 g/mol. Its IUPAC name is [(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
PubChem CID22857249
Molecular FormulaC16H23NO8
Molecular Weight357.36 g/mol
Exact Mass357.14
IUPAC Name[(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
SMILESCCOC1CC(=O)N2C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2[C@H]1OC(C)=O
InChIInChI=1S/C16H23NO8/c1-5-22-11-6-13(21)17-7-12(23-8(2)18)16(25-10(4)20)14(17)15(11)24-9(3)19/h11-12,14-16H,5-7H2,1-4H3/t11?,12-,14-,15+,16-/m1/s1
InChIKeyDPWSEBAGKVELAP-LTBDAJDESA-N
XLogP-0.20
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
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 ≤ 108

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,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate?
The IUPAC name of [(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate (CID 22857249) is [(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate.
What is the SMILES notation for [(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate?
The canonical SMILES for [(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate is CCOC1CC(=O)N2C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate?
The InChIKey is DPWSEBAGKVELAP-LTBDAJDESA-N. The full InChI is InChI=1S/C16H23NO8/c1-5-22-11-6-13(21)17-7-12(23-8(2)18)16(25-10(4)20)14(17)15(11)24-9(3)19/h11-12,14-16H,5-7H2,1-4H3/t11?,12-,14-,15+,16-/m1/s1.
What are the key properties of [(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate?
[(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate has a molecular weight of 357.36 g/mol, XLogP of -0.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate is sourced from PubChem (CID 22857249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).