dimethyl (2R,6R)-1-bromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate

C15H17BrO6 — CID 54352936

IUPACdimethyl (2R,6R)-1-bromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(Br)C=CC1[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C15H17BrO6/c1-14(2)21-10-7-5-6-15(16,11(10)22-14)9(13(18)20-4)8(7)12(17)19-3/h5-7,10-11H,1-4H3/t7?,10-,11-,15?/m1/s1
InChIKeyUHBGWWPDXYMYAA-LASISWSHSA-N
MW373.20 g/mol
LogP1.48
Rot. Bonds2

About dimethyl (2R,6R)-1-bromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate

dimethyl (2R,6R)-1-bromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate (PubChem CID 54352936) has the molecular formula C15H17BrO6 and a molecular weight of 373.20 g/mol. Its IUPAC name is dimethyl (2R,6R)-1-bromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,6R)-1-bromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate
PubChem CID54352936
Molecular FormulaC15H17BrO6
Molecular Weight373.20 g/mol
Exact Mass372.02
IUPAC Namedimethyl (2R,6R)-1-bromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(Br)C=CC1[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C15H17BrO6/c1-14(2)21-10-7-5-6-15(16,11(10)22-14)9(13(18)20-4)8(7)12(17)19-3/h5-7,10-11H,1-4H3/t7?,10-,11-,15?/m1/s1
InChIKeyUHBGWWPDXYMYAA-LASISWSHSA-N
XLogP1.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 dimethyl (2R,6R)-1-bromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate?
The IUPAC name of 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) is dimethyl (2R,6R)-1-bromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate.
What is the SMILES notation for dimethyl (2R,6R)-1-bromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate?
The canonical SMILES for dimethyl (2R,6R)-1-bromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(Br)C=CC1[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of dimethyl (2R,6R)-1-bromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate?
The InChIKey is UHBGWWPDXYMYAA-LASISWSHSA-N. The full InChI is InChI=1S/C15H17BrO6/c1-14(2)21-10-7-5-6-15(16,11(10)22-14)9(13(18)20-4)8(7)12(17)19-3/h5-7,10-11H,1-4H3/t7?,10-,11-,15?/m1/s1.
What are the key properties of dimethyl (2R,6R)-1-bromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate?
dimethyl (2R,6R)-1-bromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate has a molecular weight of 373.20 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,6R)-1-bromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8,9-dicarboxylate is sourced from PubChem (CID 54352936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).