3,9-dioxatricyclo[6.1.0.02,4]non-5-ene

C7H8O2 — CID 12561966

IUPAC3,9-dioxatricyclo[6.1.0.02,4]non-5-ene
SMILESC1=CC2OC2C2OC2C1
InChIInChI=1S/C7H8O2/c1-2-4-6(8-4)7-5(3-1)9-7/h1-2,4-7H,3H2
InChIKeyPMQXEBCQWCGOOD-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.48
Rot. Bonds

About 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene

3,9-dioxatricyclo[6.1.0.02,4]non-5-ene (PubChem CID 12561966) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene.

Molecular Properties

Compound Name3,9-dioxatricyclo[6.1.0.02,4]non-5-ene
PubChem CID12561966
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name3,9-dioxatricyclo[6.1.0.02,4]non-5-ene
SMILESC1=CC2OC2C2OC2C1
InChIInChI=1S/C7H8O2/c1-2-4-6(8-4)7-5(3-1)9-7/h1-2,4-7H,3H2
InChIKeyPMQXEBCQWCGOOD-UHFFFAOYSA-N
XLogP0.48
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene 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 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene?
The IUPAC name of 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene (CID 12561966) is 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene.
What is the SMILES notation for 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene?
The canonical SMILES for 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene is C1=CC2OC2C2OC2C1.
What is the InChIKey of 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene?
The InChIKey is PMQXEBCQWCGOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-2-4-6(8-4)7-5(3-1)9-7/h1-2,4-7H,3H2.
What are the key properties of 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene?
3,9-dioxatricyclo[6.1.0.02,4]non-5-ene has a molecular weight of 124.14 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene is sourced from PubChem (CID 12561966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).