methyl 5-bromo-10-hydroxy-8-methyl-3,11-dioxo-1H-oxepino[4,3-b]chromene-1-carboxylate
Basic information
- CAS
101023-71-6- Standard SMILES
COC(=O)C1OC(=O)C=C(Br)c2oc3cc(C)cc(O)c3c(=O)c21- InChIKey
GHGYPOFJBFBJIY-UHFFFAOYSA-N- Molecular formula
- C16H11BrO7
- Average molar mass
- 395.16 g/mol
- Monoisotopic mass
- 393.96882
Overview
See also: Bromomonilicin (annotation moved to).
Names & identifiers
- Preferred name
- methyl 5-bromo-10-hydroxy-8-methyl-3,11-dioxo-1H-oxepino[4,3-b]chromene-1-carboxylate
- IUPAC
- methyl 5-bromo-10-hydroxy-8-methyl-3,11-dioxo-1H-oxepino[4,3-b]chromene-1-carboxylate
- English name
- Bromomonilicin
- Molecular formula
- C16H11BrO7
- Molecular weight
- 395.16
Names & synonyms
101023-71-6methyl 5-bromo-10-hydroxy-8-methyl-3,11-dioxo-1H-oxepino[4,3-b]chromene-1-carboxylateorb3136891DTXSID80905903T212510Methyl 5-bromo-10-hydroxy-8-methyl-3,11-dioxo-3,11-dihydro-1H-oxepino[4,3-b][1]benzopyran-1-carboxylateBromomonilicin(+)-5-Bromo-3,11-dihydro-10-hydroxy-8-methyl-3,11-dioxo-1H-oxepino[4,3-b][1]benzopyran-1-carboxylic acid methyl ester1H-Oxepino[4,3-b][1]benzopyran-1-carboxylic acid, 5-bromo-3,11-dihydro-10-hydroxy-8-methyl-3,11-dioxo-, methyl ester, (+)-
Database identifiers
- CAS
101023-71-6- PubChem CID
- 5487086
- DTXSID
DTXSID80905903- Nikkaji
- J92.004E
Properties
Computed structural properties
- XLogP
- 2.6
- 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
Physicochemical properties
- Boiling point
- 540.6 · 540.6±50.0 °C(Predicted)
- Density
- 1.77 · 1.77±0.1 g/cm3(Predicted)
- pka
- 7.05 · 7.05±0.60(Predicted)
- FDA UNII
- 58 LU9OL45 · R58LU9OL45
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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