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

C16H23NO8 — CID 57251984

IUPAC[(1S,2R,8R,8aR)-1,2-diacetyloxy-1-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate
SMILESCCO[C@@]1(OC(C)=O)[C@H](OC(C)=O)CN2C(=O)CC[C@@H](OC(C)=O)[C@@H]21
InChIInChI=1S/C16H23NO8/c1-5-22-16(25-11(4)20)13(24-10(3)19)8-17-14(21)7-6-12(15(16)17)23-9(2)18/h12-13,15H,5-8H2,1-4H3/t12-,13-,15-,16-/m1/s1
InChIKeyBSFLPEDNSLTCPC-RRCSTGOVSA-N
MW357.36 g/mol
LogP0.15
Rot. Bonds5

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

[(1S,2R,8R,8aR)-1,2-diacetyloxy-1-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate (PubChem CID 57251984) has the molecular formula C16H23NO8 and a molecular weight of 357.36 g/mol. Its IUPAC name is [(1S,2R,8R,8aR)-1,2-diacetyloxy-1-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,8R,8aR)-1,2-diacetyloxy-1-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate
PubChem CID57251984
Molecular FormulaC16H23NO8
Molecular Weight357.36 g/mol
Exact Mass357.14
IUPAC Name[(1S,2R,8R,8aR)-1,2-diacetyloxy-1-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate
SMILESCCO[C@@]1(OC(C)=O)[C@H](OC(C)=O)CN2C(=O)CC[C@@H](OC(C)=O)[C@@H]21
InChIInChI=1S/C16H23NO8/c1-5-22-16(25-11(4)20)13(24-10(3)19)8-17-14(21)7-6-12(15(16)17)23-9(2)18/h12-13,15H,5-8H2,1-4H3/t12-,13-,15-,16-/m1/s1
InChIKeyBSFLPEDNSLTCPC-RRCSTGOVSA-N
XLogP0.15
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 ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,8R,8aR)-1,2-diacetyloxy-1-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate?
The IUPAC name of [(1S,2R,8R,8aR)-1,2-diacetyloxy-1-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate (CID 57251984) is [(1S,2R,8R,8aR)-1,2-diacetyloxy-1-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate.
What is the SMILES notation for [(1S,2R,8R,8aR)-1,2-diacetyloxy-1-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate?
The canonical SMILES for [(1S,2R,8R,8aR)-1,2-diacetyloxy-1-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate is CCO[C@@]1(OC(C)=O)[C@H](OC(C)=O)CN2C(=O)CC[C@@H](OC(C)=O)[C@@H]21.
What is the InChIKey of [(1S,2R,8R,8aR)-1,2-diacetyloxy-1-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate?
The InChIKey is BSFLPEDNSLTCPC-RRCSTGOVSA-N. The full InChI is InChI=1S/C16H23NO8/c1-5-22-16(25-11(4)20)13(24-10(3)19)8-17-14(21)7-6-12(15(16)17)23-9(2)18/h12-13,15H,5-8H2,1-4H3/t12-,13-,15-,16-/m1/s1.
What are the key properties of [(1S,2R,8R,8aR)-1,2-diacetyloxy-1-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate?
[(1S,2R,8R,8aR)-1,2-diacetyloxy-1-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate has a molecular weight of 357.36 g/mol, XLogP of 0.15, 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)-1,2-diacetyloxy-1-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate is sourced from PubChem (CID 57251984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).