5-fluoro-3,6-dimethoxy-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

C13H13FO3 — CID 86049786

IUPAC5-fluoro-3,6-dimethoxy-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESCOc1cc(F)c(OC)c2c1C1(C)C=CC2O1
InChIInChI=1S/C13H13FO3/c1-13-5-4-8(17-13)10-11(13)9(15-2)6-7(14)12(10)16-3/h4-6,8H,1-3H3
InChIKeyXHLMBTIIIRTHAE-UHFFFAOYSA-N
MW236.24 g/mol
LogP2.70
Rot. Bonds2

About 5-fluoro-3,6-dimethoxy-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

5-fluoro-3,6-dimethoxy-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (PubChem CID 86049786) has the molecular formula C13H13FO3 and a molecular weight of 236.24 g/mol. Its IUPAC name is 5-fluoro-3,6-dimethoxy-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.

Molecular Properties

Compound Name5-fluoro-3,6-dimethoxy-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
PubChem CID86049786
Molecular FormulaC13H13FO3
Molecular Weight236.24 g/mol
Exact Mass236.08
IUPAC Name5-fluoro-3,6-dimethoxy-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESCOc1cc(F)c(OC)c2c1C1(C)C=CC2O1
InChIInChI=1S/C13H13FO3/c1-13-5-4-8(17-13)10-11(13)9(15-2)6-7(14)12(10)16-3/h4-6,8H,1-3H3
InChIKeyXHLMBTIIIRTHAE-UHFFFAOYSA-N
XLogP2.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-fluoro-3,6-dimethoxy-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3,6-dimethoxy-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The IUPAC name of 5-fluoro-3,6-dimethoxy-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (CID 86049786) is 5-fluoro-3,6-dimethoxy-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.
What is the SMILES notation for 5-fluoro-3,6-dimethoxy-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The canonical SMILES for 5-fluoro-3,6-dimethoxy-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is COc1cc(F)c(OC)c2c1C1(C)C=CC2O1.
What is the InChIKey of 5-fluoro-3,6-dimethoxy-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The InChIKey is XHLMBTIIIRTHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO3/c1-13-5-4-8(17-13)10-11(13)9(15-2)6-7(14)12(10)16-3/h4-6,8H,1-3H3.
What are the key properties of 5-fluoro-3,6-dimethoxy-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
5-fluoro-3,6-dimethoxy-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene has a molecular weight of 236.24 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3,6-dimethoxy-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is sourced from PubChem (CID 86049786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).