4,10-dioxatricyclo[7.3.0.03,7]dodeca-1,3(7),8-triene

• ChemBase ID: 178285
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c12c(cc3c(c1)CCO3)CCO2
• Canonical SMILES: C1Cc2c(O1)cc1c(c2)OCC1
• InChI: InChI=1S/C10H10O2/c1-3-11-9-6-8-2-4-12-10(8)5-7(1)9/h5-6H,1-4H2
• InChIKey: YQBBCPKSALSCAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,10-dioxatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8-triene
• IUPAC Traditional name: 4,10-dioxatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8-triene
• Synonyms: 2,3,6,7-Tetrahydro-benzo[1,2-b:4,5-b']difuran

Database IDs

• CAS Number: 81926-24-1
• PubChem SID: 164234195
• PubChem CID: 10986562

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7376803
• LogD (pH = 7.4): 1.7376803
• Log P: 1.7376803
• Molar Refractivity: 45.6036 cm^3
• Polarizability: 17.429728 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T293070

Reagent used in the preparation of potent 5-HT2 receptor agonists.

REFERENCES

• Chambers, J., et al.: J. Med. Chem., 44, 1003 (2001)
• Feng, Z., et al.: Bioorg. Med. Chem. Lett., 17, 2998 (2001)