(3aR,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole

C10H14O3 — CID 58805459

IUPAC(3aR,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
SMILESCC1=CC2OC2[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C10H14O3/c1-5-4-6-8(11-6)9-7(5)12-10(2,3)13-9/h4,6-9H,1-3H3/t6?,7-,8?,9-/m1/s1
InChIKeyKUBMHQPJAGQEOK-SRKTWWLUSA-N
MW182.22 g/mol
LogP1.23
Rot. Bonds

About (3aR,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole

(3aR,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole (PubChem CID 58805459) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3aR,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole.

Molecular Properties

Compound Name(3aR,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
PubChem CID58805459
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3aR,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
SMILESCC1=CC2OC2[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C10H14O3/c1-5-4-6-8(11-6)9-7(5)12-10(2,3)13-9/h4,6-9H,1-3H3/t6?,7-,8?,9-/m1/s1
InChIKeyKUBMHQPJAGQEOK-SRKTWWLUSA-N
XLogP1.23
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.23
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'}

Analyze (3aR,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole?
The IUPAC name of (3aR,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole (CID 58805459) is (3aR,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole.
What is the SMILES notation for (3aR,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole?
The canonical SMILES for (3aR,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole is CC1=CC2OC2[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole?
The InChIKey is KUBMHQPJAGQEOK-SRKTWWLUSA-N. The full InChI is InChI=1S/C10H14O3/c1-5-4-6-8(11-6)9-7(5)12-10(2,3)13-9/h4,6-9H,1-3H3/t6?,7-,8?,9-/m1/s1.
What are the key properties of (3aR,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole?
(3aR,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole has a molecular weight of 182.22 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole is sourced from PubChem (CID 58805459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).