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

C17H16O — CID 71398353

IUPAC1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESc1ccc(CC23CCC(O2)c2ccccc23)cc1
InChIInChI=1S/C17H16O/c1-2-6-13(7-3-1)12-17-11-10-16(18-17)14-8-4-5-9-15(14)17/h1-9,16H,10-12H2
InChIKeyBWUWHKBTRZTFJF-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.99
Rot. Bonds2

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

1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 71398353) has the molecular formula C17H16O and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID71398353
Molecular FormulaC17H16O
Molecular Weight236.31 g/mol
Exact Mass236.12
IUPAC Name1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESc1ccc(CC23CCC(O2)c2ccccc23)cc1
InChIInChI=1S/C17H16O/c1-2-6-13(7-3-1)12-17-11-10-16(18-17)14-8-4-5-9-15(14)17/h1-9,16H,10-12H2
InChIKeyBWUWHKBTRZTFJF-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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-triene?
The IUPAC name of 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 71398353) is 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is c1ccc(CC23CCC(O2)c2ccccc23)cc1.
What is the InChIKey of 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is BWUWHKBTRZTFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O/c1-2-6-13(7-3-1)12-17-11-10-16(18-17)14-8-4-5-9-15(14)17/h1-9,16H,10-12H2.
What are the key properties of 1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
1-benzyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 236.31 g/mol, XLogP of 3.99, 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-triene is sourced from PubChem (CID 71398353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).