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

C14H21NO6 — CID 11822669

IUPAC[(1S,2R,8R,8aR)-1,2-diacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@H](OC(C)=O)CCCN2C[C@H]1OC(C)=O
InChIInChI=1S/C14H21NO6/c1-8(16)19-11-5-4-6-15-7-12(20-9(2)17)14(13(11)15)21-10(3)18/h11-14H,4-7H2,1-3H3/t11-,12-,13-,14-/m1/s1
InChIKeyUPCYJFRRKQJZLL-AAVRWANBSA-N
MW299.32 g/mol
LogP0.26
Rot. Bonds3

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

[(1S,2R,8R,8aR)-1,2-diacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate (PubChem CID 11822669) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is [(1S,2R,8R,8aR)-1,2-diacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,8R,8aR)-1,2-diacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate
PubChem CID11822669
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name[(1S,2R,8R,8aR)-1,2-diacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@H](OC(C)=O)CCCN2C[C@H]1OC(C)=O
InChIInChI=1S/C14H21NO6/c1-8(16)19-11-5-4-6-15-7-12(20-9(2)17)14(13(11)15)21-10(3)18/h11-14H,4-7H2,1-3H3/t11-,12-,13-,14-/m1/s1
InChIKeyUPCYJFRRKQJZLL-AAVRWANBSA-N
XLogP0.26
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Celgosivir
CID 60734
1,6,7,8-Indolizinetetrol, octahydro-, tetraacetate (ester), (1S,6S,7R,8R,8aR)-
CID 102072919
Celgosivir Hydrochloride
CID 3033824
[(1S,2R,8aS)-1-acetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate
CID 13308893
(1R,8aS)-octahydroindolizin-1-yl acetate
CID 163010677
(1,7,8-Trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) butanoate
CID 500054
1,6,7,8-Indolizinetetrol, octahydro-, tetraacetate (ester), 1S-(1alpha,6alpha,7beta,8beta,8abeta)-
CID 10594492
1,6,7,8-Indolizinetetrol, octahydro-, 1,7,8-triacetate, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 10958018
6,7,8-Indolizinetriol, 1-(1,1-dimethylethyl)dimethylsilyloxyoctahydro-, triacetate (ester), 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 21579531
Propanoic acid, 2,2-dimethyl-, octahydro-7,8-dihydroxy-1,6-indolizinediyl ester, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 23238428
[(6S,7S,8R,8aR)-7,8-diacetyloxy-6-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
CID 134934374
6-O-Acetyl castanospermine
CID 363391

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,8R,8aR)-1,2-diacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate?
The IUPAC name of [(1S,2R,8R,8aR)-1,2-diacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate (CID 11822669) is [(1S,2R,8R,8aR)-1,2-diacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate.
What is the SMILES notation for [(1S,2R,8R,8aR)-1,2-diacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate?
The canonical SMILES for [(1S,2R,8R,8aR)-1,2-diacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate is CC(=O)O[C@H]1[C@H]2[C@H](OC(C)=O)CCCN2C[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,8R,8aR)-1,2-diacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate?
The InChIKey is UPCYJFRRKQJZLL-AAVRWANBSA-N. The full InChI is InChI=1S/C14H21NO6/c1-8(16)19-11-5-4-6-15-7-12(20-9(2)17)14(13(11)15)21-10(3)18/h11-14H,4-7H2,1-3H3/t11-,12-,13-,14-/m1/s1.
What are the key properties of [(1S,2R,8R,8aR)-1,2-diacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate?
[(1S,2R,8R,8aR)-1,2-diacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate has a molecular weight of 299.32 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,8R,8aR)-1,2-diacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate is sourced from PubChem (CID 11822669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).