(1aS,3aR,6aS,6bR)-6a-hydroxy-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one

C8H10O4 — CID 23730757

IUPAC(1aS,3aR,6aS,6bR)-6a-hydroxy-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one
SMILESO=C1C[C@H]2OCC[C@@]2(O)[C@@H]2O[C@H]12
InChIInChI=1S/C8H10O4/c9-4-3-5-8(10,1-2-11-5)7-6(4)12-7/h5-7,10H,1-3H2/t5-,6-,7-,8+/m1/s1
InChIKeySOOZYIGRINXLFT-XUTVFYLZSA-N
MW170.16 g/mol
LogP-0.75
Rot. Bonds

About (1aS,3aR,6aS,6bR)-6a-hydroxy-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one

(1aS,3aR,6aS,6bR)-6a-hydroxy-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one (PubChem CID 23730757) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (1aS,3aR,6aS,6bR)-6a-hydroxy-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one.

Molecular Properties

Compound Name(1aS,3aR,6aS,6bR)-6a-hydroxy-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one
PubChem CID23730757
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(1aS,3aR,6aS,6bR)-6a-hydroxy-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one
SMILESO=C1C[C@H]2OCC[C@@]2(O)[C@@H]2O[C@H]12
InChIInChI=1S/C8H10O4/c9-4-3-5-8(10,1-2-11-5)7-6(4)12-7/h5-7,10H,1-3H2/t5-,6-,7-,8+/m1/s1
InChIKeySOOZYIGRINXLFT-XUTVFYLZSA-N
XLogP-0.75
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
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,3aR,6aS,6bR)-6a-hydroxy-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one?
The IUPAC name of (1aS,3aR,6aS,6bR)-6a-hydroxy-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one (CID 23730757) is (1aS,3aR,6aS,6bR)-6a-hydroxy-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one.
What is the SMILES notation for (1aS,3aR,6aS,6bR)-6a-hydroxy-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one?
The canonical SMILES for (1aS,3aR,6aS,6bR)-6a-hydroxy-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one is O=C1C[C@H]2OCC[C@@]2(O)[C@@H]2O[C@H]12.
What is the InChIKey of (1aS,3aR,6aS,6bR)-6a-hydroxy-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one?
The InChIKey is SOOZYIGRINXLFT-XUTVFYLZSA-N. The full InChI is InChI=1S/C8H10O4/c9-4-3-5-8(10,1-2-11-5)7-6(4)12-7/h5-7,10H,1-3H2/t5-,6-,7-,8+/m1/s1.
What are the key properties of (1aS,3aR,6aS,6bR)-6a-hydroxy-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one?
(1aS,3aR,6aS,6bR)-6a-hydroxy-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one has a molecular weight of 170.16 g/mol, XLogP of -0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,3aR,6aS,6bR)-6a-hydroxy-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one is sourced from PubChem (CID 23730757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).