(1S)-6,7-dibromo-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol

C8H13Br2NO3 — CID 67722090

IUPAC(1S)-6,7-dibromo-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
SMILESOC1C(Br)C(Br)CN2CC(O)[C@@H](O)C12
InChIInChI=1S/C8H13Br2NO3/c9-3-1-11-2-4(12)7(13)6(11)8(14)5(3)10/h3-8,12-14H,1-2H2/t3?,4?,5?,6?,7-,8?/m1/s1
InChIKeyLELXLDUPJPORMZ-RRQYHCINSA-N
MW331.00 g/mol
LogP-0.71
Rot. Bonds

About (1S)-6,7-dibromo-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol

(1S)-6,7-dibromo-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol (PubChem CID 67722090) has the molecular formula C8H13Br2NO3 and a molecular weight of 331.00 g/mol. Its IUPAC name is (1S)-6,7-dibromo-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol.

Molecular Properties

Compound Name(1S)-6,7-dibromo-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
PubChem CID67722090
Molecular FormulaC8H13Br2NO3
Molecular Weight331.00 g/mol
Exact Mass328.93
IUPAC Name(1S)-6,7-dibromo-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
SMILESOC1C(Br)C(Br)CN2CC(O)[C@@H](O)C12
InChIInChI=1S/C8H13Br2NO3/c9-3-1-11-2-4(12)7(13)6(11)8(14)5(3)10/h3-8,12-14H,1-2H2/t3?,4?,5?,6?,7-,8?/m1/s1
InChIKeyLELXLDUPJPORMZ-RRQYHCINSA-N
XLogP-0.71
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.00
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-6,7-dibromo-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
The IUPAC name of (1S)-6,7-dibromo-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol (CID 67722090) is (1S)-6,7-dibromo-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol.
What is the SMILES notation for (1S)-6,7-dibromo-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
The canonical SMILES for (1S)-6,7-dibromo-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol is OC1C(Br)C(Br)CN2CC(O)[C@@H](O)C12.
What is the InChIKey of (1S)-6,7-dibromo-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
The InChIKey is LELXLDUPJPORMZ-RRQYHCINSA-N. The full InChI is InChI=1S/C8H13Br2NO3/c9-3-1-11-2-4(12)7(13)6(11)8(14)5(3)10/h3-8,12-14H,1-2H2/t3?,4?,5?,6?,7-,8?/m1/s1.
What are the key properties of (1S)-6,7-dibromo-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol?
(1S)-6,7-dibromo-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol has a molecular weight of 331.00 g/mol, XLogP of -0.71, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6,7-dibromo-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol is sourced from PubChem (CID 67722090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).