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

C10H14O3 — CID 134846165

IUPAC(3aR,5aS,6aS,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
SMILESCC1=C[C@@H]2O[C@@H]2[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+/m0/s1
InChIKeyKUBMHQPJAGQEOK-UYXSQOIJSA-N
MW182.22 g/mol
LogP1.23
Rot. Bonds

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

(3aR,5aS,6aS,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole (PubChem CID 134846165) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3aR,5aS,6aS,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole.

Molecular Properties

Compound Name(3aR,5aS,6aS,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
PubChem CID134846165
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3aR,5aS,6aS,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
SMILESCC1=C[C@@H]2O[C@@H]2[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+/m0/s1
InChIKeyKUBMHQPJAGQEOK-UYXSQOIJSA-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'}

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Related Compounds

(3aS,5aR,6aR,6bS)-4-Bromo-3a,5a,6a,6b-tetrahydro-2,2-dimethyloxireno[e]-1,3-benzodioxole
CID 11118368
7-Methyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 11137430
(3Ar,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
CID 10909948
(3aS,5aR,6aR,6bS)-4-iodo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
CID 58798845
(3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
CID 12186493
(3aS,5aR,6aS,6bS)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
CID 166449113
(3aR,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
CID 21626175
2,2-Dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
CID 4126410
(4S,5S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-5-[(2R)-oxiran-2-yl]-1,3-dioxolane
CID 11790160
(3aR,5S,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 15834237
2-(Methoxymethoxy)-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene
CID 54451517
(4S,5R)-2,2-dimethyl-4-oct-1-enyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane
CID 56995929

Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,6aS,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole?
The IUPAC name of (3aR,5aS,6aS,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole (CID 134846165) is (3aR,5aS,6aS,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole.
What is the SMILES notation for (3aR,5aS,6aS,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole?
The canonical SMILES for (3aR,5aS,6aS,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole is CC1=C[C@@H]2O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,5aS,6aS,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole?
The InChIKey is KUBMHQPJAGQEOK-UYXSQOIJSA-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+/m0/s1.
What are the key properties of (3aR,5aS,6aS,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole?
(3aR,5aS,6aS,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,5aS,6aS,6bR)-2,2,4-trimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole is sourced from PubChem (CID 134846165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).