4,5-dibromo-1,3,6,8-tetramethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

C14H14Br2O — CID 12665655

IUPAC4,5-dibromo-1,3,6,8-tetramethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESCc1c(Br)c(Br)c(C)c2c1C1(C)C=CC2(C)O1
InChIInChI=1S/C14H14Br2O/c1-7-9-10(8(2)12(16)11(7)15)14(4)6-5-13(9,3)17-14/h5-6H,1-4H3
InChIKeyJQRMHDSLTWFMBC-UHFFFAOYSA-N
MW358.07 g/mol
LogP4.86
Rot. Bonds

About 4,5-dibromo-1,3,6,8-tetramethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

4,5-dibromo-1,3,6,8-tetramethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (PubChem CID 12665655) has the molecular formula C14H14Br2O and a molecular weight of 358.07 g/mol. Its IUPAC name is 4,5-dibromo-1,3,6,8-tetramethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.

Molecular Properties

Compound Name4,5-dibromo-1,3,6,8-tetramethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
PubChem CID12665655
Molecular FormulaC14H14Br2O
Molecular Weight358.07 g/mol
Exact Mass355.94
IUPAC Name4,5-dibromo-1,3,6,8-tetramethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESCc1c(Br)c(Br)c(C)c2c1C1(C)C=CC2(C)O1
InChIInChI=1S/C14H14Br2O/c1-7-9-10(8(2)12(16)11(7)15)14(4)6-5-13(9,3)17-14/h5-6H,1-4H3
InChIKeyJQRMHDSLTWFMBC-UHFFFAOYSA-N
XLogP4.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.07
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-1,3,6,8-tetramethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The IUPAC name of 4,5-dibromo-1,3,6,8-tetramethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (CID 12665655) is 4,5-dibromo-1,3,6,8-tetramethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.
What is the SMILES notation for 4,5-dibromo-1,3,6,8-tetramethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The canonical SMILES for 4,5-dibromo-1,3,6,8-tetramethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is Cc1c(Br)c(Br)c(C)c2c1C1(C)C=CC2(C)O1.
What is the InChIKey of 4,5-dibromo-1,3,6,8-tetramethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The InChIKey is JQRMHDSLTWFMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2O/c1-7-9-10(8(2)12(16)11(7)15)14(4)6-5-13(9,3)17-14/h5-6H,1-4H3.
What are the key properties of 4,5-dibromo-1,3,6,8-tetramethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
4,5-dibromo-1,3,6,8-tetramethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene has a molecular weight of 358.07 g/mol, XLogP of 4.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-1,3,6,8-tetramethyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is sourced from PubChem (CID 12665655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).