[(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

C19H22BrNO6 — CID 14262094

IUPAC[(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
SMILESCC(=O)O[C@H]1CCN2C(=O)[C@@H](OC(C)=O)[C@H](Br)[C@H](OCc3ccccc3)[C@@H]12
InChIInChI=1S/C19H22BrNO6/c1-11(22)26-14-8-9-21-16(14)17(25-10-13-6-4-3-5-7-13)15(20)18(19(21)24)27-12(2)23/h3-7,14-18H,8-10H2,1-2H3/t14-,15+,16+,17-,18-/m0/s1
InChIKeyBCCPUSBBXFBAPJ-PNKHAZJDSA-N
MW440.29 g/mol
LogP1.81
Rot. Bonds5

About [(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

[(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 (PubChem CID 14262094) has the molecular formula C19H22BrNO6 and a molecular weight of 440.29 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID14262094
Molecular FormulaC19H22BrNO6
Molecular Weight440.29 g/mol
Exact Mass439.06
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CCN2C(=O)[C@@H](OC(C)=O)[C@H](Br)[C@H](OCc3ccccc3)[C@@H]12
InChIInChI=1S/C19H22BrNO6/c1-11(22)26-14-8-9-21-16(14)17(25-10-13-6-4-3-5-7-13)15(20)18(19(21)24)27-12(2)23/h3-7,14-18H,8-10H2,1-2H3/t14-,15+,16+,17-,18-/m0/s1
InChIKeyBCCPUSBBXFBAPJ-PNKHAZJDSA-N
XLogP1.81
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CCN2C(=O)[C@@H](OC(C)=O)[C@H](Br)[C@H](OCc3ccccc3)[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is BCCPUSBBXFBAPJ-PNKHAZJDSA-N. The full InChI is InChI=1S/C19H22BrNO6/c1-11(22)26-14-8-9-21-16(14)17(25-10-13-6-4-3-5-7-13)15(20)18(19(21)24)27-12(2)23/h3-7,14-18H,8-10H2,1-2H3/t14-,15+,16+,17-,18-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 440.29 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 14262094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).