Basic information
- CAS
96287-38-6- Standard SMILES
COC(=O)C1OC(=O)C=C(Cl)c2oc3cc(C)cc(O)c3c(=O)c21- InChIKey
XEADRORPHLTLNQ-UHFFFAOYSA-N- Molecular formula
- C16H11ClO7
- Average molar mass
- 350.7 g/mol
- Monoisotopic mass
- 350.0193304
Overview
chloromonilicin has been reported in Alternaria sonchi and Monilinia fructicola with data available.
Names & identifiers
- Preferred name
- Methyl 5-chloro-10-hydroxy-8-methyl-3,11-dioxo-3,11-dihydro-1H-oxepino[4,3-b][1]benzopyran-1-carboxylate
- IUPAC
- methyl 5-chloro-10-hydroxy-8-methyl-3,11-dioxo-1H-oxepino[4,3-b]chromene-1-carboxylate
Names & synonyms
DTXSID80914590Q27138631Methyl 5-chloro-10-hydroxy-8-methyl-3,11-dioxo-3,11-dihydro-1H-oxepino[4,3-b][1]benzopyran-1-carboxylate
Database identifiers
- CAS
96287-38-6- PubChem CID
- 5486973
- DTXSID
DTXSID80914590- Nikkaji
- J40.714C
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 99.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 665
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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