(1aR,2aS,6S,6aR,7aS)-6-ethyl-5-oxo-2,2a,3,6a,7,7a-hexahydro-1aH-oxireno[2,3-g]isochromene-6-carbonitrile

C12H15NO3 — CID 139120947

IUPAC(1aR,2aS,6S,6aR,7aS)-6-ethyl-5-oxo-2,2a,3,6a,7,7a-hexahydro-1aH-oxireno[2,3-g]isochromene-6-carbonitrile
SMILESCC[C@]1(C#N)C(=O)OC[C@H]2C[C@H]3O[C@H]3C[C@H]21
InChIInChI=1S/C12H15NO3/c1-2-12(6-13)8-4-10-9(16-10)3-7(8)5-15-11(12)14/h7-10H,2-5H2,1H3/t7-,8-,9-,10+,12-/m1/s1
InChIKeyVHIACDGLWCGMAH-APWOSFEXSA-N
MW221.26 g/mol
LogP1.26
Rot. Bonds1

About (1aR,2aS,6S,6aR,7aS)-6-ethyl-5-oxo-2,2a,3,6a,7,7a-hexahydro-1aH-oxireno[2,3-g]isochromene-6-carbonitrile

(1aR,2aS,6S,6aR,7aS)-6-ethyl-5-oxo-2,2a,3,6a,7,7a-hexahydro-1aH-oxireno[2,3-g]isochromene-6-carbonitrile (PubChem CID 139120947) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (1aR,2aS,6S,6aR,7aS)-6-ethyl-5-oxo-2,2a,3,6a,7,7a-hexahydro-1aH-oxireno[2,3-g]isochromene-6-carbonitrile.

Molecular Properties

Compound Name(1aR,2aS,6S,6aR,7aS)-6-ethyl-5-oxo-2,2a,3,6a,7,7a-hexahydro-1aH-oxireno[2,3-g]isochromene-6-carbonitrile
PubChem CID139120947
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(1aR,2aS,6S,6aR,7aS)-6-ethyl-5-oxo-2,2a,3,6a,7,7a-hexahydro-1aH-oxireno[2,3-g]isochromene-6-carbonitrile
SMILESCC[C@]1(C#N)C(=O)OC[C@H]2C[C@H]3O[C@H]3C[C@H]21
InChIInChI=1S/C12H15NO3/c1-2-12(6-13)8-4-10-9(16-10)3-7(8)5-15-11(12)14/h7-10H,2-5H2,1H3/t7-,8-,9-,10+,12-/m1/s1
InChIKeyVHIACDGLWCGMAH-APWOSFEXSA-N
XLogP1.26
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1aR,2aS,6S,6aR,7aS)-6-ethyl-5-oxo-2,2a,3,6a,7,7a-hexahydro-1aH-oxireno[2,3-g]isochromene-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,2aS,6S,6aR,7aS)-6-ethyl-5-oxo-2,2a,3,6a,7,7a-hexahydro-1aH-oxireno[2,3-g]isochromene-6-carbonitrile?
The IUPAC name of (1aR,2aS,6S,6aR,7aS)-6-ethyl-5-oxo-2,2a,3,6a,7,7a-hexahydro-1aH-oxireno[2,3-g]isochromene-6-carbonitrile (CID 139120947) is (1aR,2aS,6S,6aR,7aS)-6-ethyl-5-oxo-2,2a,3,6a,7,7a-hexahydro-1aH-oxireno[2,3-g]isochromene-6-carbonitrile.
What is the SMILES notation for (1aR,2aS,6S,6aR,7aS)-6-ethyl-5-oxo-2,2a,3,6a,7,7a-hexahydro-1aH-oxireno[2,3-g]isochromene-6-carbonitrile?
The canonical SMILES for (1aR,2aS,6S,6aR,7aS)-6-ethyl-5-oxo-2,2a,3,6a,7,7a-hexahydro-1aH-oxireno[2,3-g]isochromene-6-carbonitrile is CC[C@]1(C#N)C(=O)OC[C@H]2C[C@H]3O[C@H]3C[C@H]21.
What is the InChIKey of (1aR,2aS,6S,6aR,7aS)-6-ethyl-5-oxo-2,2a,3,6a,7,7a-hexahydro-1aH-oxireno[2,3-g]isochromene-6-carbonitrile?
The InChIKey is VHIACDGLWCGMAH-APWOSFEXSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-12(6-13)8-4-10-9(16-10)3-7(8)5-15-11(12)14/h7-10H,2-5H2,1H3/t7-,8-,9-,10+,12-/m1/s1.
What are the key properties of (1aR,2aS,6S,6aR,7aS)-6-ethyl-5-oxo-2,2a,3,6a,7,7a-hexahydro-1aH-oxireno[2,3-g]isochromene-6-carbonitrile?
(1aR,2aS,6S,6aR,7aS)-6-ethyl-5-oxo-2,2a,3,6a,7,7a-hexahydro-1aH-oxireno[2,3-g]isochromene-6-carbonitrile has a molecular weight of 221.26 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2aS,6S,6aR,7aS)-6-ethyl-5-oxo-2,2a,3,6a,7,7a-hexahydro-1aH-oxireno[2,3-g]isochromene-6-carbonitrile is sourced from PubChem (CID 139120947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).