1a,2,2a,5a,6,6a-hexahydroindeno[5,6-b]oxirene-3,5-dione

C9H10O3 — CID 58288598

IUPAC1a,2,2a,5a,6,6a-hexahydroindeno[5,6-b]oxirene-3,5-dione
SMILESO=C1CC(=O)C2CC3OC3CC12
InChIInChI=1S/C9H10O3/c10-6-3-7(11)5-2-9-8(12-9)1-4(5)6/h4-5,8-9H,1-3H2
InChIKeyAZRFILHQMYSKEA-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.32
Rot. Bonds

About 1a,2,2a,5a,6,6a-hexahydroindeno[5,6-b]oxirene-3,5-dione

1a,2,2a,5a,6,6a-hexahydroindeno[5,6-b]oxirene-3,5-dione (PubChem CID 58288598) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 1a,2,2a,5a,6,6a-hexahydroindeno[5,6-b]oxirene-3,5-dione.

Molecular Properties

Compound Name1a,2,2a,5a,6,6a-hexahydroindeno[5,6-b]oxirene-3,5-dione
PubChem CID58288598
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name1a,2,2a,5a,6,6a-hexahydroindeno[5,6-b]oxirene-3,5-dione
SMILESO=C1CC(=O)C2CC3OC3CC12
InChIInChI=1S/C9H10O3/c10-6-3-7(11)5-2-9-8(12-9)1-4(5)6/h4-5,8-9H,1-3H2
InChIKeyAZRFILHQMYSKEA-UHFFFAOYSA-N
XLogP0.32
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1a,2,2a,5a,6,6a-hexahydroindeno[5,6-b]oxirene-3,5-dione 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 1a,2,2a,5a,6,6a-hexahydroindeno[5,6-b]oxirene-3,5-dione?
The IUPAC name of 1a,2,2a,5a,6,6a-hexahydroindeno[5,6-b]oxirene-3,5-dione (CID 58288598) is 1a,2,2a,5a,6,6a-hexahydroindeno[5,6-b]oxirene-3,5-dione.
What is the SMILES notation for 1a,2,2a,5a,6,6a-hexahydroindeno[5,6-b]oxirene-3,5-dione?
The canonical SMILES for 1a,2,2a,5a,6,6a-hexahydroindeno[5,6-b]oxirene-3,5-dione is O=C1CC(=O)C2CC3OC3CC12.
What is the InChIKey of 1a,2,2a,5a,6,6a-hexahydroindeno[5,6-b]oxirene-3,5-dione?
The InChIKey is AZRFILHQMYSKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-6-3-7(11)5-2-9-8(12-9)1-4(5)6/h4-5,8-9H,1-3H2.
What are the key properties of 1a,2,2a,5a,6,6a-hexahydroindeno[5,6-b]oxirene-3,5-dione?
1a,2,2a,5a,6,6a-hexahydroindeno[5,6-b]oxirene-3,5-dione has a molecular weight of 166.18 g/mol, XLogP of 0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1a,2,2a,5a,6,6a-hexahydroindeno[5,6-b]oxirene-3,5-dione is sourced from PubChem (CID 58288598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).