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

C8H10O3 — CID 14027448

IUPAC(1aS,2aS,5aR,6aR)-2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one
SMILESO=C1OC[C@@H]2C[C@H]3O[C@H]3C[C@H]12
InChIInChI=1S/C8H10O3/c9-8-5-2-7-6(11-7)1-4(5)3-10-8/h4-7H,1-3H2/t4-,5-,6+,7-/m0/s1
InChIKeyQPZFHDWVZQLJJT-YTLHQDLWSA-N
MW154.16 g/mol
LogP0.34
Rot. Bonds

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

(1aS,2aS,5aR,6aR)-2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one (PubChem CID 14027448) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (1aS,2aS,5aR,6aR)-2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one.

Molecular Properties

Compound Name(1aS,2aS,5aR,6aR)-2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one
PubChem CID14027448
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(1aS,2aS,5aR,6aR)-2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one
SMILESO=C1OC[C@@H]2C[C@H]3O[C@H]3C[C@H]12
InChIInChI=1S/C8H10O3/c9-8-5-2-7-6(11-7)1-4(5)3-10-8/h4-7H,1-3H2/t4-,5-,6+,7-/m0/s1
InChIKeyQPZFHDWVZQLJJT-YTLHQDLWSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (1aS,2aS,5aR,6aR)-2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one?
The IUPAC name of (1aS,2aS,5aR,6aR)-2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one (CID 14027448) is (1aS,2aS,5aR,6aR)-2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one.
What is the SMILES notation for (1aS,2aS,5aR,6aR)-2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one?
The canonical SMILES for (1aS,2aS,5aR,6aR)-2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one is O=C1OC[C@@H]2C[C@H]3O[C@H]3C[C@H]12.
What is the InChIKey of (1aS,2aS,5aR,6aR)-2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one?
The InChIKey is QPZFHDWVZQLJJT-YTLHQDLWSA-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/t4-,5-,6+,7-/m0/s1.
What are the key properties of (1aS,2aS,5aR,6aR)-2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one?
(1aS,2aS,5aR,6aR)-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 (1aS,2aS,5aR,6aR)-2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one is sourced from PubChem (CID 14027448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).