1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

C17H14O — CID 71398355

IUPAC1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESC1=CC2(Cc3ccccc3)OC1c1ccccc12
InChIInChI=1S/C17H14O/c1-2-6-13(7-3-1)12-17-11-10-16(18-17)14-8-4-5-9-15(14)17/h1-11,16H,12H2
InChIKeyIXFAPUHRBLIQQN-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.77
Rot. Bonds2

About 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (PubChem CID 71398355) has the molecular formula C17H14O and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.

Molecular Properties

Compound Name1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
PubChem CID71398355
Molecular FormulaC17H14O
Molecular Weight234.30 g/mol
Exact Mass234.10
IUPAC Name1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESC1=CC2(Cc3ccccc3)OC1c1ccccc12
InChIInChI=1S/C17H14O/c1-2-6-13(7-3-1)12-17-11-10-16(18-17)14-8-4-5-9-15(14)17/h1-11,16H,12H2
InChIKeyIXFAPUHRBLIQQN-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.77
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 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The IUPAC name of 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (CID 71398355) is 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.
What is the SMILES notation for 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The canonical SMILES for 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is C1=CC2(Cc3ccccc3)OC1c1ccccc12.
What is the InChIKey of 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The InChIKey is IXFAPUHRBLIQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O/c1-2-6-13(7-3-1)12-17-11-10-16(18-17)14-8-4-5-9-15(14)17/h1-11,16H,12H2.
What are the key properties of 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene has a molecular weight of 234.30 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is sourced from PubChem (CID 71398355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).