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

C16H20BrNO9 — CID 67722177

IUPAC[(1S)-1,6,8-triacetyloxy-7-bromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
SMILESCC(=O)OC1C(=O)N2CC(OC(C)=O)[C@@H](OC(C)=O)C2C(OC(C)=O)C1Br
InChIInChI=1S/C16H20BrNO9/c1-6(19)24-10-5-18-12(13(10)25-7(2)20)14(26-8(3)21)11(17)15(16(18)23)27-9(4)22/h10-15H,5H2,1-4H3/t10?,11?,12?,13-,14?,15?/m1/s1
InChIKeyCVIPDASRPYEPAK-DNKVGAQPSA-N
MW450.24 g/mol
LogP-0.30
Rot. Bonds4

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

[(1S)-1,6,8-triacetyloxy-7-bromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate (PubChem CID 67722177) has the molecular formula C16H20BrNO9 and a molecular weight of 450.24 g/mol. Its IUPAC name is [(1S)-1,6,8-triacetyloxy-7-bromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate.

Molecular Properties

Compound Name[(1S)-1,6,8-triacetyloxy-7-bromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
PubChem CID67722177
Molecular FormulaC16H20BrNO9
Molecular Weight450.24 g/mol
Exact Mass449.03
IUPAC Name[(1S)-1,6,8-triacetyloxy-7-bromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
SMILESCC(=O)OC1C(=O)N2CC(OC(C)=O)[C@@H](OC(C)=O)C2C(OC(C)=O)C1Br
InChIInChI=1S/C16H20BrNO9/c1-6(19)24-10-5-18-12(13(10)25-7(2)20)14(26-8(3)21)11(17)15(16(18)23)27-9(4)22/h10-15H,5H2,1-4H3/t10?,11?,12?,13-,14?,15?/m1/s1
InChIKeyCVIPDASRPYEPAK-DNKVGAQPSA-N
XLogP-0.30
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.24
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(1S,6R,7R,8R,8aR)-6-acetyloxy-7-bromo-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
CID 14262094
[(1R,2R,5R,8R,8aR)-1,2-diacetyloxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate
CID 67707953
[(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate
CID 10761870
[(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate
CID 67707828
[(3R,4S,5R,6S)-3,4,6-triacetyloxy-5-bromocyclohexen-1-yl]methyl acetate
CID 46915875
[(3R,4R,5S,6S)-4,5,6-triacetyloxy-7-oxoazepan-3-yl] acetate
CID 14135288
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1R,2R,4R,7R)-7-bromo-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate
CID 134996109
[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate
CID 53324127
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate
CID 10616952
[(3S,4S,5S)-1-acetyl-4-acetyloxy-5-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate
CID 10785552

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,6,8-triacetyloxy-7-bromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate?
The IUPAC name of [(1S)-1,6,8-triacetyloxy-7-bromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate (CID 67722177) is [(1S)-1,6,8-triacetyloxy-7-bromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate.
What is the SMILES notation for [(1S)-1,6,8-triacetyloxy-7-bromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate?
The canonical SMILES for [(1S)-1,6,8-triacetyloxy-7-bromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate is CC(=O)OC1C(=O)N2CC(OC(C)=O)[C@@H](OC(C)=O)C2C(OC(C)=O)C1Br.
What is the InChIKey of [(1S)-1,6,8-triacetyloxy-7-bromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate?
The InChIKey is CVIPDASRPYEPAK-DNKVGAQPSA-N. The full InChI is InChI=1S/C16H20BrNO9/c1-6(19)24-10-5-18-12(13(10)25-7(2)20)14(26-8(3)21)11(17)15(16(18)23)27-9(4)22/h10-15H,5H2,1-4H3/t10?,11?,12?,13-,14?,15?/m1/s1.
What are the key properties of [(1S)-1,6,8-triacetyloxy-7-bromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate?
[(1S)-1,6,8-triacetyloxy-7-bromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate has a molecular weight of 450.24 g/mol, XLogP of -0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,6,8-triacetyloxy-7-bromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate is sourced from PubChem (CID 67722177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).