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

C16H21NO9 — CID 11810795

IUPAC[(1S,6S,7R,8R,8aR)-6,7,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)CCN2C(=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H21NO9/c1-7(18)23-11-5-6-17-12(11)13(24-8(2)19)14(25-9(3)20)15(16(17)22)26-10(4)21/h11-15H,5-6H2,1-4H3/t11-,12+,13+,14+,15-/m0/s1
InChIKeyMFKKWMIBZBWGLM-JARUQAPTSA-N
MW371.34 g/mol
LogP-0.67
Rot. Bonds4

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

[(1S,6S,7R,8R,8aR)-6,7,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate (PubChem CID 11810795) has the molecular formula C16H21NO9 and a molecular weight of 371.34 g/mol. Its IUPAC name is [(1S,6S,7R,8R,8aR)-6,7,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate.

Molecular Properties

Compound Name[(1S,6S,7R,8R,8aR)-6,7,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
PubChem CID11810795
Molecular FormulaC16H21NO9
Molecular Weight371.34 g/mol
Exact Mass371.12
IUPAC Name[(1S,6S,7R,8R,8aR)-6,7,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)CCN2C(=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H21NO9/c1-7(18)23-11-5-6-17-12(11)13(24-8(2)19)14(25-9(3)20)15(16(17)22)26-10(4)21/h11-15H,5-6H2,1-4H3/t11-,12+,13+,14+,15-/m0/s1
InChIKeyMFKKWMIBZBWGLM-JARUQAPTSA-N
XLogP-0.67
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,6S,7R,8R,8aR)-6,7,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S,6R)-5-acetamido-3,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 134973342
methyl (3aR,7aR)-3-acetyl-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-5-ium-6-carboxylate
CID 164666395
[(1R,2S,7R,8R,8aS)-1,2,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate
CID 11360731
[(1R,2S,7S,8S,8aS)-1,2,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate
CID 21581856
(1S,2R,8R,8AR)-1,2,8-Triacetoxy-octahydro-5-oxyindolizine
CID 11781953
(1S,2R,8R,8aR)-7-ethoxy-1,2,8-trihydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 22857242
[(8R,8aR)-1,2-diacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate
CID 22857246
[(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
[(1S,2R,8R,8aR)-1,2-diacetyloxy-1-ethoxy-5-oxo-2,3,6,7,8,8a-hexahydroindolizin-8-yl] acetate
CID 57251984
methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2-oxo-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-ide-6-carboxylate;yttrium
CID 58153220
[(1S)-1,2,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl] acetate
CID 67721657
[(1S)-1,8-diacetyloxy-6,7-dihydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
CID 67721857

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R,8R,8aR)-6,7,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate?
The IUPAC name of [(1S,6S,7R,8R,8aR)-6,7,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate (CID 11810795) is [(1S,6S,7R,8R,8aR)-6,7,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate.
What is the SMILES notation for [(1S,6S,7R,8R,8aR)-6,7,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate?
The canonical SMILES for [(1S,6S,7R,8R,8aR)-6,7,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)CCN2C(=O)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,6S,7R,8R,8aR)-6,7,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate?
The InChIKey is MFKKWMIBZBWGLM-JARUQAPTSA-N. The full InChI is InChI=1S/C16H21NO9/c1-7(18)23-11-5-6-17-12(11)13(24-8(2)19)14(25-9(3)20)15(16(17)22)26-10(4)21/h11-15H,5-6H2,1-4H3/t11-,12+,13+,14+,15-/m0/s1.
What are the key properties of [(1S,6S,7R,8R,8aR)-6,7,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate?
[(1S,6S,7R,8R,8aR)-6,7,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate has a molecular weight of 371.34 g/mol, XLogP of -0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R,8R,8aR)-6,7,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate is sourced from PubChem (CID 11810795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).