4-benzyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione

C19H12O3 — CID 53376261

IUPAC4-benzyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione
SMILESO=C1C=C2OC=C(Cc3ccccc3)c3cccc(c32)C1=O
InChIInChI=1S/C19H12O3/c20-16-10-17-18-14(7-4-8-15(18)19(16)21)13(11-22-17)9-12-5-2-1-3-6-12/h1-8,10-11H,9H2
InChIKeyCQCFDQZPRMILRT-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.41
Rot. Bonds2

About 4-benzyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione

4-benzyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione (PubChem CID 53376261) has the molecular formula C19H12O3 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-benzyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione.

Molecular Properties

Compound Name4-benzyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione
PubChem CID53376261
Molecular FormulaC19H12O3
Molecular Weight288.30 g/mol
Exact Mass288.08
IUPAC Name4-benzyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione
SMILESO=C1C=C2OC=C(Cc3ccccc3)c3cccc(c32)C1=O
InChIInChI=1S/C19H12O3/c20-16-10-17-18-14(7-4-8-15(18)19(16)21)13(11-22-17)9-12-5-2-1-3-6-12/h1-8,10-11H,9H2
InChIKeyCQCFDQZPRMILRT-UHFFFAOYSA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione?
The IUPAC name of 4-benzyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione (CID 53376261) is 4-benzyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione.
What is the SMILES notation for 4-benzyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione?
The canonical SMILES for 4-benzyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione is O=C1C=C2OC=C(Cc3ccccc3)c3cccc(c32)C1=O.
What is the InChIKey of 4-benzyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione?
The InChIKey is CQCFDQZPRMILRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O3/c20-16-10-17-18-14(7-4-8-15(18)19(16)21)13(11-22-17)9-12-5-2-1-3-6-12/h1-8,10-11H,9H2.
What are the key properties of 4-benzyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione?
4-benzyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione has a molecular weight of 288.30 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione is sourced from PubChem (CID 53376261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).