(3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylic acid

C10H12O5 — CID 14414096

IUPAC(3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylic acid
SMILESCC1(C)O[C@H]2[C@@H]3O[C@@H]3C(C(=O)O)=C[C@H]2O1
InChIInChI=1S/C10H12O5/c1-10(2)14-5-3-4(9(11)12)6-8(13-6)7(5)15-10/h3,5-8H,1-2H3,(H,11,12)/t5-,6-,7-,8-/m1/s1
InChIKeyJQRVULIJQRRFSS-WCTZXXKLSA-N
MW212.20 g/mol
LogP0.30
Rot. Bonds1

About (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylic acid

(3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylic acid (PubChem CID 14414096) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylic acid
PubChem CID14414096
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name(3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylic acid
SMILESCC1(C)O[C@H]2[C@@H]3O[C@@H]3C(C(=O)O)=C[C@H]2O1
InChIInChI=1S/C10H12O5/c1-10(2)14-5-3-4(9(11)12)6-8(13-6)7(5)15-10/h3,5-8H,1-2H3,(H,11,12)/t5-,6-,7-,8-/m1/s1
InChIKeyJQRVULIJQRRFSS-WCTZXXKLSA-N
XLogP0.30
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylic acid?
The IUPAC name of (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylic acid (CID 14414096) is (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylic acid.
What is the SMILES notation for (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylic acid?
The canonical SMILES for (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylic acid is CC1(C)O[C@H]2[C@@H]3O[C@@H]3C(C(=O)O)=C[C@H]2O1.
What is the InChIKey of (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylic acid?
The InChIKey is JQRVULIJQRRFSS-WCTZXXKLSA-N. The full InChI is InChI=1S/C10H12O5/c1-10(2)14-5-3-4(9(11)12)6-8(13-6)7(5)15-10/h3,5-8H,1-2H3,(H,11,12)/t5-,6-,7-,8-/m1/s1.
What are the key properties of (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylic acid?
(3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,6aR,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydrooxireno[2,3-g][1,3]benzodioxole-5-carboxylic acid is sourced from PubChem (CID 14414096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).