methyl (3aR,5aR,6S,6aR,6bS)-6-bromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole-6-carboxylate

C12H15BrO4 — CID 166447063

IUPACmethyl (3aR,5aR,6S,6aR,6bS)-6-bromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole-6-carboxylate
SMILESCOC(=O)[C@@]1(Br)[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C=C[C@H]21
InChIInChI=1S/C12H15BrO4/c1-11(2)16-7-5-4-6-8(9(7)17-11)12(6,13)10(14)15-3/h4-9H,1-3H3/t6-,7-,8-,9-,12+/m1/s1
InChIKeySQFHQBJBUZAXRF-QFQOQTIOSA-N
MW303.15 g/mol
LogP1.63
Rot. Bonds1

About methyl (3aR,5aR,6S,6aR,6bS)-6-bromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole-6-carboxylate

methyl (3aR,5aR,6S,6aR,6bS)-6-bromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole-6-carboxylate (PubChem CID 166447063) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is methyl (3aR,5aR,6S,6aR,6bS)-6-bromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,5aR,6S,6aR,6bS)-6-bromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole-6-carboxylate
PubChem CID166447063
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Namemethyl (3aR,5aR,6S,6aR,6bS)-6-bromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole-6-carboxylate
SMILESCOC(=O)[C@@]1(Br)[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C=C[C@H]21
InChIInChI=1S/C12H15BrO4/c1-11(2)16-7-5-4-6-8(9(7)17-11)12(6,13)10(14)15-3/h4-9H,1-3H3/t6-,7-,8-,9-,12+/m1/s1
InChIKeySQFHQBJBUZAXRF-QFQOQTIOSA-N
XLogP1.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3aR,5aR,6S,6aR,6bS)-6-bromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole-6-carboxylate with MolForge

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Related Compounds

methyl (3aS,5aS,6R,6aS,6bR)-6-bromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole-6-carboxylate
CID 11044878
dimethyl (2R,6R)-1-bromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate
CID 54352936
dimethyl (1S,2S,6S,7S)-1-bromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate
CID 10547322
ethyl (3aR,5aR,6R,6aS,6bS)-2,2-dimethyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole-6-carboxylate
CID 14714181
(1R,2S,6S,7S)-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.2.02,6]dodec-11-en-9-one
CID 21582810

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5aR,6S,6aR,6bS)-6-bromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole-6-carboxylate?
The IUPAC name of methyl (3aR,5aR,6S,6aR,6bS)-6-bromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole-6-carboxylate (CID 166447063) is methyl (3aR,5aR,6S,6aR,6bS)-6-bromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole-6-carboxylate.
What is the SMILES notation for methyl (3aR,5aR,6S,6aR,6bS)-6-bromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole-6-carboxylate?
The canonical SMILES for methyl (3aR,5aR,6S,6aR,6bS)-6-bromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole-6-carboxylate is COC(=O)[C@@]1(Br)[C@H]2[C@@H]3OC(C)(C)O[C@@H]3C=C[C@H]21.
What is the InChIKey of methyl (3aR,5aR,6S,6aR,6bS)-6-bromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole-6-carboxylate?
The InChIKey is SQFHQBJBUZAXRF-QFQOQTIOSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-11(2)16-7-5-4-6-8(9(7)17-11)12(6,13)10(14)15-3/h4-9H,1-3H3/t6-,7-,8-,9-,12+/m1/s1.
What are the key properties of methyl (3aR,5aR,6S,6aR,6bS)-6-bromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole-6-carboxylate?
methyl (3aR,5aR,6S,6aR,6bS)-6-bromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole-6-carboxylate has a molecular weight of 303.15 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5aR,6S,6aR,6bS)-6-bromo-2,2-dimethyl-3a,5a,6a,6b-tetrahydrocyclopropa[g][1,3]benzodioxole-6-carboxylate is sourced from PubChem (CID 166447063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).