Basic information
- CAS
6995-02-4- Standard SMILES
C=C1C(=O)OC2C1CCC(C)=C1CCC(=O)OC12C- InChIKey
IOGFBFUSBVLQMS-UHFFFAOYSA-N- Molecular formula
- C15H18O4
- Average molar mass
- 262.3 g/mol
- Monoisotopic mass
- 262.12050905
Overview
1,9-dimethyl-5-methylidene-3,14-dioxatricyclo[8.4.0.02,6]tetradec-9-ene-4,13-dione has been reported in Ambrosia artemisiifolia with data available.
Names & identifiers
- Preferred name
- 1,9-Dimethyl-5-methylidene-3,14-dioxatricyclo[8.4.0.02,6]tetradec-9-ene-4,13-dione
- IUPAC
- 1,9-dimethyl-5-methylidene-3,14-dioxatricyclo[8.4.0.02,6]tetradec-9-ene-4,13-dione
- English name
- Furo[3',2':6,7]cyclohepta[1,2-b]pyran-2,9-dione, 3,3a,4,5,7,8,10a,10b-octahydro-6,10a-dimethyl-3-methylene-, (3aS,10aR,10bR)-
- Molecular formula
- C15H18O4
- Molecular weight
- 262.3
Names & synonyms
NSC106391NSC-1063911,9-Dimethyl-5-methylidene-3,14-dioxatricyclo[8.4.0.02,6]tetradec-9-ene-4,13-dionePsilostachyin BFuro[3',2':6,7]cyclohepta[1,2-b]pyran-2,9-dione, 3,3a,4,5,7,8,10a,10b-octahydro-6,10a-dimethyl-3-methylene-, (3aS,10aR,10bR)-
Database identifiers
- CAS
6995-02-4- PubChem CID
- 98332
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 516
Physicochemical properties
- Melting point
- 123 °C · 123 °C
- Boiling point
- 477.6 · 477.6±45.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
Chemistry & industry
Suppliers1 total
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: Psilostachyin B is a sesquiterpene lactone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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