(3aS,5aR,6aS,6bS)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole

C9H12O3 — CID 166449113

IUPAC(3aS,5aR,6aS,6bS)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
SMILESCC1(C)O[C@@H]2[C@H]3O[C@@H]3C=C[C@@H]2O1
InChIInChI=1S/C9H12O3/c1-9(2)11-6-4-3-5-7(10-5)8(6)12-9/h3-8H,1-2H3/t5-,6+,7+,8+/m1/s1
InChIKeyGAUDXMCZQNKKEF-KVPKETBZSA-N
MW168.19 g/mol
LogP0.84
Rot. Bonds

About (3aS,5aR,6aS,6bS)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole

(3aS,5aR,6aS,6bS)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole (PubChem CID 166449113) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (3aS,5aR,6aS,6bS)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole.

Molecular Properties

Compound Name(3aS,5aR,6aS,6bS)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
PubChem CID166449113
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(3aS,5aR,6aS,6bS)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
SMILESCC1(C)O[C@@H]2[C@H]3O[C@@H]3C=C[C@@H]2O1
InChIInChI=1S/C9H12O3/c1-9(2)11-6-4-3-5-7(10-5)8(6)12-9/h3-8H,1-2H3/t5-,6+,7+,8+/m1/s1
InChIKeyGAUDXMCZQNKKEF-KVPKETBZSA-N
XLogP0.84
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,6aS,6bS)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole?
The IUPAC name of (3aS,5aR,6aS,6bS)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole (CID 166449113) is (3aS,5aR,6aS,6bS)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole.
What is the SMILES notation for (3aS,5aR,6aS,6bS)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole?
The canonical SMILES for (3aS,5aR,6aS,6bS)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole is CC1(C)O[C@@H]2[C@H]3O[C@@H]3C=C[C@@H]2O1.
What is the InChIKey of (3aS,5aR,6aS,6bS)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole?
The InChIKey is GAUDXMCZQNKKEF-KVPKETBZSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(2)11-6-4-3-5-7(10-5)8(6)12-9/h3-8H,1-2H3/t5-,6+,7+,8+/m1/s1.
What are the key properties of (3aS,5aR,6aS,6bS)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole?
(3aS,5aR,6aS,6bS)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole has a molecular weight of 168.19 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,6aS,6bS)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole is sourced from PubChem (CID 166449113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).