2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one

C8H10O3 — CID 14027446

IUPAC2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one
SMILESO=C1OCC2CC3OC3CC12
InChIInChI=1S/C8H10O3/c9-8-5-2-7-6(11-7)1-4(5)3-10-8/h4-7H,1-3H2
InChIKeyQPZFHDWVZQLJJT-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.34
Rot. Bonds

About 2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one

2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one (PubChem CID 14027446) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one.

Molecular Properties

Compound Name2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one
PubChem CID14027446
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one
SMILESO=C1OCC2CC3OC3CC12
InChIInChI=1S/C8H10O3/c9-8-5-2-7-6(11-7)1-4(5)3-10-8/h4-7H,1-3H2
InChIKeyQPZFHDWVZQLJJT-UHFFFAOYSA-N
XLogP0.34
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-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 2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one?
The IUPAC name of 2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one (CID 14027446) is 2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one.
What is the SMILES notation for 2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one?
The canonical SMILES for 2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one is O=C1OCC2CC3OC3CC12.
What is the InChIKey of 2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one?
The InChIKey is QPZFHDWVZQLJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c9-8-5-2-7-6(11-7)1-4(5)3-10-8/h4-7H,1-3H2.
What are the key properties of 2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one?
2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one has a molecular weight of 154.16 g/mol, XLogP of 0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one is sourced from PubChem (CID 14027446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).