(1aR,2S,3S,3aS,6aR,6bS)-1a,2,3,3a,4,6,6a,6b-octahydrooxireno[2,3-g][2]benzofuran-2,3-diol

C8H12O4 — CID 25186851

About (1aR,2S,3S,3aS,6aR,6bS)-1a,2,3,3a,4,6,6a,6b-octahydrooxireno[2,3-g][2]benzofuran-2,3-diol

(1aR,2S,3S,3aS,6aR,6bS)-1a,2,3,3a,4,6,6a,6b-octahydrooxireno[2,3-g][2]benzofuran-2,3-diol (PubChem CID 25186851) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (1aR,2S,3S,3aS,6aR,6bS)-1a,2,3,3a,4,6,6a,6b-octahydrooxireno[2,3-g][2]benzofuran-2,3-diol.

Molecular Properties

• Compound Name: (1aR,2S,3S,3aS,6aR,6bS)-1a,2,3,3a,4,6,6a,6b-octahydrooxireno[2,3-g][2]benzofuran-2,3-diol
• PubChem CID: 25186851
• Molecular Formula: C8H12O4
• Molecular Weight: 172.18 g/mol
• Exact Mass: 172.07
• IUPAC Name: (1aR,2S,3S,3aS,6aR,6bS)-1a,2,3,3a,4,6,6a,6b-octahydrooxireno[2,3-g][2]benzofuran-2,3-diol
• SMILES: O[C@@H]1[C@H](O)[C@H]2O[C@H]2[C@H]2COC[C@@H]12
• InChI: InChI=1S/C8H12O4/c9-5-3-1-11-2-4(3)7-8(12-7)6(5)10/h3-10H,1-2H2/t3-,4+,5+,6+,7+,8-/m1/s1
• InChIKey: RWZXMPUQZUJTLK-ZWDHIVPGSA-N
• XLogP: -1.25
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	172.18
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1aR,2S,3S,3aS,6aR,6bS)-1a,2,3,3a,4,6,6a,6b-octahydrooxireno[2,3-g][2]benzofuran-2,3-diol?

The IUPAC name of (1aR,2S,3S,3aS,6aR,6bS)-1a,2,3,3a,4,6,6a,6b-octahydrooxireno[2,3-g][2]benzofuran-2,3-diol (CID 25186851) is (1aR,2S,3S,3aS,6aR,6bS)-1a,2,3,3a,4,6,6a,6b-octahydrooxireno[2,3-g][2]benzofuran-2,3-diol.

What is the SMILES notation for (1aR,2S,3S,3aS,6aR,6bS)-1a,2,3,3a,4,6,6a,6b-octahydrooxireno[2,3-g][2]benzofuran-2,3-diol?

The canonical SMILES for (1aR,2S,3S,3aS,6aR,6bS)-1a,2,3,3a,4,6,6a,6b-octahydrooxireno[2,3-g][2]benzofuran-2,3-diol is O[C@@H]1[C@H](O)[C@H]2O[C@H]2[C@H]2COC[C@@H]12.

What is the InChIKey of (1aR,2S,3S,3aS,6aR,6bS)-1a,2,3,3a,4,6,6a,6b-octahydrooxireno[2,3-g][2]benzofuran-2,3-diol?

The InChIKey is RWZXMPUQZUJTLK-ZWDHIVPGSA-N. The full InChI is InChI=1S/C8H12O4/c9-5-3-1-11-2-4(3)7-8(12-7)6(5)10/h3-10H,1-2H2/t3-,4+,5+,6+,7+,8-/m1/s1.

What are the key properties of (1aR,2S,3S,3aS,6aR,6bS)-1a,2,3,3a,4,6,6a,6b-octahydrooxireno[2,3-g][2]benzofuran-2,3-diol?

(1aR,2S,3S,3aS,6aR,6bS)-1a,2,3,3a,4,6,6a,6b-octahydrooxireno[2,3-g][2]benzofuran-2,3-diol has a molecular weight of 172.18 g/mol, XLogP of -1.25, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1aR,2S,3S,3aS,6aR,6bS)-1a,2,3,3a,4,6,6a,6b-octahydrooxireno[2,3-g][2]benzofuran-2,3-diol is sourced from PubChem (CID 25186851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).