3,3A,4,5,11,11A-Hexahydro-2-oxa-benzo(A)cyclopenta(E)cyclooctene-1,10-dione
Basic information
- CAS
128040-18-6- Standard SMILES
O=C1CC2C(=O)OCC2CCc2ccccc21- InChIKey
SZYNICNRODGOLA-UHFFFAOYSA-N- Molecular formula
- C14H14O3
- Average molar mass
- 230.26 g/mol
- Monoisotopic mass
- 230.0942943
Names & identifiers
- Preferred name
- 3,3A,4,5,11,11A-Hexahydro-2-oxa-benzo(A)cyclopenta(E)cyclooctene-1,10-dione
- IUPAC
- 6-oxatricyclo[9.4.0.04,8]pentadeca-1(15),11,13-triene-2,5-dione
- English name
- 3,3a,4,5,11,11a-Hexahydro-2-oxa-benzo(a)cyclopenta(E)cyclooctene-1,10-dione
- Molecular formula
- C14H14O3
- Molecular weight
- 230.26
Names & synonyms
AKOS0243256153,3A,4,5,11,11A-HEXAHYDRO-2-OXA-BENZO(A)CYCLOPENTA(E)CYCLOOCTENE-1,10-DIONEBenzo[5,6]cycloocta[1,2-c]furan-1,10-dione, 3,3a,4,5,11,11a-hexahydro-
Database identifiers
- CAS
128040-18-6- PubChem CID
- 4464339
- EC Number
- 148-782-3
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 336
Physicochemical properties
- Melting point
- 134 · 134-136 °C(Solvent: Methanol)
- Boiling point
- 442.699 · 442.699±44.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.212 · 1.212±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
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Compound notes
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