Xanthotoxol acetate
Basic information
- CAS
10386-19-3- Standard SMILES
CC(=O)Oc1c2occc2cc2ccc(=O)oc12- InChIKey
LPTRRECWRHWOEU-UHFFFAOYSA-N- Molecular formula
- C13H8O5
- Average molar mass
- 244.2 g/mol
- Monoisotopic mass
- 244.03717335
Names & identifiers
- Preferred name
- Xanthotoxol acetate
- IUPAC
- (7-oxofuro[3,2-g]chromen-9-yl) acetate
Names & synonyms
Xanthotoxol acetate9-Acetoxypsoralen8-Acetoxypsoralene10386-19-3(7-oxofuro[3,2-g]chromen-9-yl) acetateLRU60UW29DMLS000113113NSC331793NSC-331793SMR0001090207-Oxo-7H-furo[3,2-g]chromen-9-yl acetate7H-Furo(3,2-g)(1)benzopyran-7-one, 9-(acetyloxy)-
Show more names
7H-Furo(3,2-g)(1)benzopyran-7-one, 9-hydroxy-, acetate9-Acetoxyfuro(3,2-g)coumarinNSC 331793Opera_ID_940UNII-LRU60UW29DCHEMBL12889367H-Furo[3, 9-(acetyloxy)-DTXSID40146113
Database identifiers
- CAS
10386-19-3- PubChem CID
- 100617
- DTXSID
DTXSID40146113- ChEMBL
CHEMBL1288936- UNII
- LRU60UW29D
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 65.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 402
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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