(3aS,5aS,6aS,6bR)-6,6-dibromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole

C10H12Br2O2 — CID 11141865

IUPAC(3aS,5aS,6aS,6bR)-6,6-dibromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole
SMILESCC1(C)O[C@@H]2[C@@H]3[C@H](C=C[C@@H]2O1)C3(Br)Br
InChIInChI=1S/C10H12Br2O2/c1-9(2)13-6-4-3-5-7(8(6)14-9)10(5,11)12/h3-8H,1-2H3/t5-,6-,7-,8-/m0/s1
InChIKeyKYWKDROQVRTCTN-XAMCCFCMSA-N
MW324.01 g/mol
LogP2.81
Rot. Bonds

About (3aS,5aS,6aS,6bR)-6,6-dibromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole

(3aS,5aS,6aS,6bR)-6,6-dibromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole (PubChem CID 11141865) has the molecular formula C10H12Br2O2 and a molecular weight of 324.01 g/mol. Its IUPAC name is (3aS,5aS,6aS,6bR)-6,6-dibromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole.

Molecular Properties

Compound Name(3aS,5aS,6aS,6bR)-6,6-dibromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole
PubChem CID11141865
Molecular FormulaC10H12Br2O2
Molecular Weight324.01 g/mol
Exact Mass321.92
IUPAC Name(3aS,5aS,6aS,6bR)-6,6-dibromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole
SMILESCC1(C)O[C@@H]2[C@@H]3[C@H](C=C[C@@H]2O1)C3(Br)Br
InChIInChI=1S/C10H12Br2O2/c1-9(2)13-6-4-3-5-7(8(6)14-9)10(5,11)12/h3-8H,1-2H3/t5-,6-,7-,8-/m0/s1
InChIKeyKYWKDROQVRTCTN-XAMCCFCMSA-N
XLogP2.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.01
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,6aS,6bR)-6,6-dibromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole?
The IUPAC name of (3aS,5aS,6aS,6bR)-6,6-dibromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole (CID 11141865) is (3aS,5aS,6aS,6bR)-6,6-dibromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole.
What is the SMILES notation for (3aS,5aS,6aS,6bR)-6,6-dibromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole?
The canonical SMILES for (3aS,5aS,6aS,6bR)-6,6-dibromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole is CC1(C)O[C@@H]2[C@@H]3[C@H](C=C[C@@H]2O1)C3(Br)Br.
What is the InChIKey of (3aS,5aS,6aS,6bR)-6,6-dibromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole?
The InChIKey is KYWKDROQVRTCTN-XAMCCFCMSA-N. The full InChI is InChI=1S/C10H12Br2O2/c1-9(2)13-6-4-3-5-7(8(6)14-9)10(5,11)12/h3-8H,1-2H3/t5-,6-,7-,8-/m0/s1.
What are the key properties of (3aS,5aS,6aS,6bR)-6,6-dibromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole?
(3aS,5aS,6aS,6bR)-6,6-dibromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole has a molecular weight of 324.01 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,6aS,6bR)-6,6-dibromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole is sourced from PubChem (CID 11141865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).