1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f][2]benzofuran-3-ol

C8H12O3 — CID 163873377

IUPAC1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f][2]benzofuran-3-ol
SMILESOC1OCC2CC3OC3CC21
InChIInChI=1S/C8H12O3/c9-8-5-2-7-6(11-7)1-4(5)3-10-8/h4-9H,1-3H2
InChIKeyPMTQCLUXNCSCKF-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.13
Rot. Bonds

About 1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f][2]benzofuran-3-ol

1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f][2]benzofuran-3-ol (PubChem CID 163873377) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f][2]benzofuran-3-ol.

Molecular Properties

Compound Name1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f][2]benzofuran-3-ol
PubChem CID163873377
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f][2]benzofuran-3-ol
SMILESOC1OCC2CC3OC3CC21
InChIInChI=1S/C8H12O3/c9-8-5-2-7-6(11-7)1-4(5)3-10-8/h4-9H,1-3H2
InChIKeyPMTQCLUXNCSCKF-UHFFFAOYSA-N
XLogP0.13
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f][2]benzofuran-3-ol?
The IUPAC name of 1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f][2]benzofuran-3-ol (CID 163873377) is 1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f][2]benzofuran-3-ol.
What is the SMILES notation for 1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f][2]benzofuran-3-ol?
The canonical SMILES for 1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f][2]benzofuran-3-ol is OC1OCC2CC3OC3CC21.
What is the InChIKey of 1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f][2]benzofuran-3-ol?
The InChIKey is PMTQCLUXNCSCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c9-8-5-2-7-6(11-7)1-4(5)3-10-8/h4-9H,1-3H2.
What are the key properties of 1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f][2]benzofuran-3-ol?
1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f][2]benzofuran-3-ol has a molecular weight of 156.18 g/mol, XLogP of 0.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f][2]benzofuran-3-ol is sourced from PubChem (CID 163873377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).