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

C14H17Br2NO7 — CID 67721709

IUPAC[(1S)-1,8-diacetyloxy-6,7-dibromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
SMILESCC(=O)OC1C(Br)C(Br)C(=O)N2CC(OC(C)=O)[C@@H](OC(C)=O)C12
InChIInChI=1S/C14H17Br2NO7/c1-5(18)22-8-4-17-11(12(8)23-6(2)19)13(24-7(3)20)9(15)10(16)14(17)21/h8-13H,4H2,1-3H3/t8?,9?,10?,11?,12-,13?/m1/s1
InChIKeyCYGQDZUTDFQBCD-RVTXZMPXSA-N
MW471.10 g/mol
LogP0.53
Rot. Bonds3

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

[(1S)-1,8-diacetyloxy-6,7-dibromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate (PubChem CID 67721709) has the molecular formula C14H17Br2NO7 and a molecular weight of 471.10 g/mol. Its IUPAC name is [(1S)-1,8-diacetyloxy-6,7-dibromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate.

Molecular Properties

Compound Name[(1S)-1,8-diacetyloxy-6,7-dibromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
PubChem CID67721709
Molecular FormulaC14H17Br2NO7
Molecular Weight471.10 g/mol
Exact Mass468.94
IUPAC Name[(1S)-1,8-diacetyloxy-6,7-dibromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
SMILESCC(=O)OC1C(Br)C(Br)C(=O)N2CC(OC(C)=O)[C@@H](OC(C)=O)C12
InChIInChI=1S/C14H17Br2NO7/c1-5(18)22-8-4-17-11(12(8)23-6(2)19)13(24-7(3)20)9(15)10(16)14(17)21/h8-13H,4H2,1-3H3/t8?,9?,10?,11?,12-,13?/m1/s1
InChIKeyCYGQDZUTDFQBCD-RVTXZMPXSA-N
XLogP0.53
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.10
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S)-1,8-diacetyloxy-6,7-dibromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,8-diacetyloxy-6,7-dibromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate?
The IUPAC name of [(1S)-1,8-diacetyloxy-6,7-dibromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate (CID 67721709) is [(1S)-1,8-diacetyloxy-6,7-dibromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate.
What is the SMILES notation for [(1S)-1,8-diacetyloxy-6,7-dibromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate?
The canonical SMILES for [(1S)-1,8-diacetyloxy-6,7-dibromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate is CC(=O)OC1C(Br)C(Br)C(=O)N2CC(OC(C)=O)[C@@H](OC(C)=O)C12.
What is the InChIKey of [(1S)-1,8-diacetyloxy-6,7-dibromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate?
The InChIKey is CYGQDZUTDFQBCD-RVTXZMPXSA-N. The full InChI is InChI=1S/C14H17Br2NO7/c1-5(18)22-8-4-17-11(12(8)23-6(2)19)13(24-7(3)20)9(15)10(16)14(17)21/h8-13H,4H2,1-3H3/t8?,9?,10?,11?,12-,13?/m1/s1.
What are the key properties of [(1S)-1,8-diacetyloxy-6,7-dibromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate?
[(1S)-1,8-diacetyloxy-6,7-dibromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate has a molecular weight of 471.10 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,8-diacetyloxy-6,7-dibromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate is sourced from PubChem (CID 67721709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).