(1aS,2R,6R,6aR)-1a,2,6,6a-tetrahydrooxireno[2,3-f][2]benzofuran-2,6-diol

C8H8O4 — CID 11593500

IUPAC(1aS,2R,6R,6aR)-1a,2,6,6a-tetrahydrooxireno[2,3-f][2]benzofuran-2,6-diol
SMILESO[C@@H]1c2cocc2[C@@H](O)[C@H]2O[C@H]21
InChIInChI=1S/C8H8O4/c9-5-3-1-11-2-4(3)6(10)8-7(5)12-8/h1-2,5-10H/t5-,6-,7-,8+/m1/s1
InChIKeyMKXNJYOXVYLCPJ-XUTVFYLZSA-N
MW168.15 g/mol
LogP0.13
Rot. Bonds

About (1aS,2R,6R,6aR)-1a,2,6,6a-tetrahydrooxireno[2,3-f][2]benzofuran-2,6-diol

(1aS,2R,6R,6aR)-1a,2,6,6a-tetrahydrooxireno[2,3-f][2]benzofuran-2,6-diol (PubChem CID 11593500) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is (1aS,2R,6R,6aR)-1a,2,6,6a-tetrahydrooxireno[2,3-f][2]benzofuran-2,6-diol.

Molecular Properties

Compound Name(1aS,2R,6R,6aR)-1a,2,6,6a-tetrahydrooxireno[2,3-f][2]benzofuran-2,6-diol
PubChem CID11593500
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name(1aS,2R,6R,6aR)-1a,2,6,6a-tetrahydrooxireno[2,3-f][2]benzofuran-2,6-diol
SMILESO[C@@H]1c2cocc2[C@@H](O)[C@H]2O[C@H]21
InChIInChI=1S/C8H8O4/c9-5-3-1-11-2-4(3)6(10)8-7(5)12-8/h1-2,5-10H/t5-,6-,7-,8+/m1/s1
InChIKeyMKXNJYOXVYLCPJ-XUTVFYLZSA-N
XLogP0.13
TPSA66.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1aS,2R,6R,6aR)-1a,2,6,6a-tetrahydrooxireno[2,3-f][2]benzofuran-2,6-diol?
The IUPAC name of (1aS,2R,6R,6aR)-1a,2,6,6a-tetrahydrooxireno[2,3-f][2]benzofuran-2,6-diol (CID 11593500) is (1aS,2R,6R,6aR)-1a,2,6,6a-tetrahydrooxireno[2,3-f][2]benzofuran-2,6-diol.
What is the SMILES notation for (1aS,2R,6R,6aR)-1a,2,6,6a-tetrahydrooxireno[2,3-f][2]benzofuran-2,6-diol?
The canonical SMILES for (1aS,2R,6R,6aR)-1a,2,6,6a-tetrahydrooxireno[2,3-f][2]benzofuran-2,6-diol is O[C@@H]1c2cocc2[C@@H](O)[C@H]2O[C@H]21.
What is the InChIKey of (1aS,2R,6R,6aR)-1a,2,6,6a-tetrahydrooxireno[2,3-f][2]benzofuran-2,6-diol?
The InChIKey is MKXNJYOXVYLCPJ-XUTVFYLZSA-N. The full InChI is InChI=1S/C8H8O4/c9-5-3-1-11-2-4(3)6(10)8-7(5)12-8/h1-2,5-10H/t5-,6-,7-,8+/m1/s1.
What are the key properties of (1aS,2R,6R,6aR)-1a,2,6,6a-tetrahydrooxireno[2,3-f][2]benzofuran-2,6-diol?
(1aS,2R,6R,6aR)-1a,2,6,6a-tetrahydrooxireno[2,3-f][2]benzofuran-2,6-diol has a molecular weight of 168.15 g/mol, XLogP of 0.13, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2R,6R,6aR)-1a,2,6,6a-tetrahydrooxireno[2,3-f][2]benzofuran-2,6-diol is sourced from PubChem (CID 11593500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).