1,1,2-trihydroxy-2,3,6,7,8,8a-hexahydroindolizin-5-one

C8H13NO4 — CID 67340893

IUPAC1,1,2-trihydroxy-2,3,6,7,8,8a-hexahydroindolizin-5-one
SMILESO=C1CCCC2N1CC(O)C2(O)O
InChIInChI=1S/C8H13NO4/c10-6-4-9-5(8(6,12)13)2-1-3-7(9)11/h5-6,10,12-13H,1-4H2
InChIKeyJBSYHZVTOYFRPG-UHFFFAOYSA-N
MW187.19 g/mol
LogP-1.58
Rot. Bonds

About 1,1,2-trihydroxy-2,3,6,7,8,8a-hexahydroindolizin-5-one

1,1,2-trihydroxy-2,3,6,7,8,8a-hexahydroindolizin-5-one (PubChem CID 67340893) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 1,1,2-trihydroxy-2,3,6,7,8,8a-hexahydroindolizin-5-one.

Molecular Properties

Compound Name1,1,2-trihydroxy-2,3,6,7,8,8a-hexahydroindolizin-5-one
PubChem CID67340893
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name1,1,2-trihydroxy-2,3,6,7,8,8a-hexahydroindolizin-5-one
SMILESO=C1CCCC2N1CC(O)C2(O)O
InChIInChI=1S/C8H13NO4/c10-6-4-9-5(8(6,12)13)2-1-3-7(9)11/h5-6,10,12-13H,1-4H2
InChIKeyJBSYHZVTOYFRPG-UHFFFAOYSA-N
XLogP-1.58
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,1,2-trihydroxy-2,3,6,7,8,8a-hexahydroindolizin-5-one 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 1,1,2-trihydroxy-2,3,6,7,8,8a-hexahydroindolizin-5-one?
The IUPAC name of 1,1,2-trihydroxy-2,3,6,7,8,8a-hexahydroindolizin-5-one (CID 67340893) is 1,1,2-trihydroxy-2,3,6,7,8,8a-hexahydroindolizin-5-one.
What is the SMILES notation for 1,1,2-trihydroxy-2,3,6,7,8,8a-hexahydroindolizin-5-one?
The canonical SMILES for 1,1,2-trihydroxy-2,3,6,7,8,8a-hexahydroindolizin-5-one is O=C1CCCC2N1CC(O)C2(O)O.
What is the InChIKey of 1,1,2-trihydroxy-2,3,6,7,8,8a-hexahydroindolizin-5-one?
The InChIKey is JBSYHZVTOYFRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c10-6-4-9-5(8(6,12)13)2-1-3-7(9)11/h5-6,10,12-13H,1-4H2.
What are the key properties of 1,1,2-trihydroxy-2,3,6,7,8,8a-hexahydroindolizin-5-one?
1,1,2-trihydroxy-2,3,6,7,8,8a-hexahydroindolizin-5-one has a molecular weight of 187.19 g/mol, XLogP of -1.58, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trihydroxy-2,3,6,7,8,8a-hexahydroindolizin-5-one is sourced from PubChem (CID 67340893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).