tetramethyl 1-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate

C18H17BrO9 — CID 15247596

IUPACtetramethyl 1-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC2=C(C1)C1OC2(Br)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C18H17BrO9/c1-24-14(20)7-5-9-10(6-8(7)15(21)25-2)18(19)12(17(23)27-4)11(13(9)28-18)16(22)26-3/h13H,5-6H2,1-4H3
InChIKeyUEGGOFNBHXNQQU-UHFFFAOYSA-N
MW457.23 g/mol
LogP0.87
Rot. Bonds4

About tetramethyl 1-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate

tetramethyl 1-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate (PubChem CID 15247596) has the molecular formula C18H17BrO9 and a molecular weight of 457.23 g/mol. Its IUPAC name is tetramethyl 1-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate
PubChem CID15247596
Molecular FormulaC18H17BrO9
Molecular Weight457.23 g/mol
Exact Mass456.01
IUPAC Nametetramethyl 1-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC2=C(C1)C1OC2(Br)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C18H17BrO9/c1-24-14(20)7-5-9-10(6-8(7)15(21)25-2)18(19)12(17(23)27-4)11(13(9)28-18)16(22)26-3/h13H,5-6H2,1-4H3
InChIKeyUEGGOFNBHXNQQU-UHFFFAOYSA-N
XLogP0.87
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.23
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 tetramethyl 1-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate?
The IUPAC name of tetramethyl 1-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate (CID 15247596) is tetramethyl 1-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate.
What is the SMILES notation for tetramethyl 1-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate?
The canonical SMILES for tetramethyl 1-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate is COC(=O)C1=C(C(=O)OC)CC2=C(C1)C1OC2(Br)C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of tetramethyl 1-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate?
The InChIKey is UEGGOFNBHXNQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO9/c1-24-14(20)7-5-9-10(6-8(7)15(21)25-2)18(19)12(17(23)27-4)11(13(9)28-18)16(22)26-3/h13H,5-6H2,1-4H3.
What are the key properties of tetramethyl 1-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate?
tetramethyl 1-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate has a molecular weight of 457.23 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1-bromo-11-oxatricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-4,5,9,10-tetracarboxylate is sourced from PubChem (CID 15247596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).