2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole

C9H12O3 — CID 4126410

IUPAC2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
SMILESCC1(C)OC2C=CC3OC3C2O1
InChIInChI=1S/C9H12O3/c1-9(2)11-6-4-3-5-7(10-5)8(6)12-9/h3-8H,1-2H3
InChIKeyGAUDXMCZQNKKEF-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.84
Rot. Bonds

About 2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole

2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole (PubChem CID 4126410) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole.

Molecular Properties

Compound Name2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
PubChem CID4126410
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
SMILESCC1(C)OC2C=CC3OC3C2O1
InChIInChI=1S/C9H12O3/c1-9(2)11-6-4-3-5-7(10-5)8(6)12-9/h3-8H,1-2H3
InChIKeyGAUDXMCZQNKKEF-UHFFFAOYSA-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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Related Compounds

3,4-Dehydrobrevicomin
CID 536095
2,3-Dehydrobrevicomin
CID 125991
(3aS,5R,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 15965778
(1R,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-ene
CID 10986460
(3aS,5aR,6aR,6bS)-4-Bromo-3a,5a,6a,6b-tetrahydro-2,2-dimethyloxireno[e]-1,3-benzodioxole
CID 11118368
(3Ar,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
CID 10909948
(2R,3R)-2,3-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 13297721
(3aS,5aR,6aR,6bS)-4-chloro-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole
CID 10943568
(1S,2S,6S)-2-(methoxymethoxy)-7-oxabicyclo[4.1.0]hept-3-ene
CID 53375306
(3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 58805455
(3aS,5S,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 15965779
(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 11008348

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole?
The IUPAC name of 2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole (CID 4126410) is 2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole.
What is the SMILES notation for 2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole?
The canonical SMILES for 2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole is CC1(C)OC2C=CC3OC3C2O1.
What is the InChIKey of 2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole?
The InChIKey is GAUDXMCZQNKKEF-UHFFFAOYSA-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.
What are the key properties of 2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole?
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 2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole is sourced from PubChem (CID 4126410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).