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

C18H25NO10 — CID 23249088

IUPAC[(1S,2R,6S,7R,8R,8aR)-1,6,7,8-tetraacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)CN2C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C18H25NO10/c1-8(20)25-13-6-19-7-14(26-9(2)21)17(28-11(4)23)18(29-12(5)24)15(19)16(13)27-10(3)22/h13-18H,6-7H2,1-5H3/t13-,14+,15-,16-,17-,18-/m1/s1
InChIKeyCYJXVMYGFMXYLQ-SISKNIMQSA-N
MW415.40 g/mol
LogP-0.66
Rot. Bonds5

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

[(1S,2R,6S,7R,8R,8aR)-1,6,7,8-tetraacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate (PubChem CID 23249088) has the molecular formula C18H25NO10 and a molecular weight of 415.40 g/mol. Its IUPAC name is [(1S,2R,6S,7R,8R,8aR)-1,6,7,8-tetraacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,6S,7R,8R,8aR)-1,6,7,8-tetraacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate
PubChem CID23249088
Molecular FormulaC18H25NO10
Molecular Weight415.40 g/mol
Exact Mass415.15
IUPAC Name[(1S,2R,6S,7R,8R,8aR)-1,6,7,8-tetraacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)CN2C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C18H25NO10/c1-8(20)25-13-6-19-7-14(26-9(2)21)17(28-11(4)23)18(29-12(5)24)15(19)16(13)27-10(3)22/h13-18H,6-7H2,1-5H3/t13-,14+,15-,16-,17-,18-/m1/s1
InChIKeyCYJXVMYGFMXYLQ-SISKNIMQSA-N
XLogP-0.66
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.40
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,7R,8R,8aR)-1,6,7,8-tetraacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate?
The IUPAC name of [(1S,2R,6S,7R,8R,8aR)-1,6,7,8-tetraacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate (CID 23249088) is [(1S,2R,6S,7R,8R,8aR)-1,6,7,8-tetraacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate.
What is the SMILES notation for [(1S,2R,6S,7R,8R,8aR)-1,6,7,8-tetraacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate?
The canonical SMILES for [(1S,2R,6S,7R,8R,8aR)-1,6,7,8-tetraacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)CN2C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]12.
What is the InChIKey of [(1S,2R,6S,7R,8R,8aR)-1,6,7,8-tetraacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate?
The InChIKey is CYJXVMYGFMXYLQ-SISKNIMQSA-N. The full InChI is InChI=1S/C18H25NO10/c1-8(20)25-13-6-19-7-14(26-9(2)21)17(28-11(4)23)18(29-12(5)24)15(19)16(13)27-10(3)22/h13-18H,6-7H2,1-5H3/t13-,14+,15-,16-,17-,18-/m1/s1.
What are the key properties of [(1S,2R,6S,7R,8R,8aR)-1,6,7,8-tetraacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate?
[(1S,2R,6S,7R,8R,8aR)-1,6,7,8-tetraacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate has a molecular weight of 415.40 g/mol, XLogP of -0.66, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S,7R,8R,8aR)-1,6,7,8-tetraacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate is sourced from PubChem (CID 23249088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).