Basic information
- CAS
18420-71-8- Standard SMILES
CCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc2c(c1O)C(=O)OC(C)C2- InChIKey
XXAVUHHKDMGGBR-UHFFFAOYSA-N- Molecular formula
- C22H23NO6
- Average molar mass
- 397.4 g/mol
- Monoisotopic mass
- 397.15253745
Names & identifiers
- Preferred name
- Ochratoxin B ethyl ester
- IUPAC
- ethyl 2-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoate
- English name
- N-[(R)-3,4-Dihydro-8-hydroxy-3α-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl-L-phenylalanine ethyl ester
- Molecular formula
- C22H23NO6
- Molecular weight
- 397.42
Names & synonyms
Ochratoxin B ethyl ester18420-71-8DTXSID40893993L-Phenylalanine, N-((3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, ethyl ester, (R)-L-Phenylalanine, N-(((3R)-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, ethyl esterl-Phenylalanine, N-[(3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-, ethyl ester, (R)-RefChem:167488DTXCID901324036ethyl 2-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoateEthyl 2-[(8-hydroxy-3-methyl-1-oxo-isochroman-7-carbonyl)amino]-3-phenyl-propanoateSCHEMBL28965846SCHEMBL29619814
Show more names
N-[(R)-3,4-Dihydro-8-hydroxy-3α-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl-L-phenylalanine ethyl esterL-Phenylalanine, N-[[(3R)-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-, ethyl ester
N-[(R)-3,4-Dihydro-8-hydroxy-3alpha-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl-L-phenylalanine ethyl estNS00094944Ethyl N-(8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl)phenylalaninate
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 602
Physicochemical properties
- Boiling point
- 609.749 · 609.749±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.269 · 1.269±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 8.062 · 8.062±0.40(predicted)
- EPA Substance Registry System
- Ochratoxin B ethyl ester (18420-71-8)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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