Basic information
- CAS
206191-44-8- Standard SMILES
CC12COC(C(CO)NC(=O)OCc3ccccc3)(OC1)OC2- InChIKey
XTZJPDHTFJRYOD-JEYLPNPQSA-N- Molecular formula
- C16H21NO6
- Average molar mass
- 323.34 g/mol
- Monoisotopic mass
- 323.13688739
Names & identifiers
- Preferred name
- Benzyl [2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate
- IUPAC
- benzyl N-[2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamate
- English name
- 1-[N-Benzyloxycarbonyl-(1S)-1-amino-2-hydroxyethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
- Molecular formula
- C16H21NO6
- Molecular weight
- 323.34
Names & synonyms
Benzyl [2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethyl]carbamateDTXSID30698055DTXSID001113925206191-44-8704910-23-6Carbamic acid, [2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]oct-1-yl)ethyl]-, phenylmethyl esterN-CBZ-L-SERINE OBO ESTER1-[N-Benzyloxycarbonyl-(1S)-1-amino-2-hydroxyethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octaneCarbamic acid, N-[(1S)-2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]oct-1-yl)ethyl]-, phenylmethyl ester
Database identifiers
- CAS
206191-44-8、704910-23-6- PubChem CID
- 53422331
- DTXSID
DTXSID001113925
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 86.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 398
Physicochemical properties
- Melting point
- 103.5 · 103.5-105.0 °C
- Boiling point
- 482.7 · 482.7±45.0 °C(Predicted)
- Density
- 1.321 · 1.321±0.06 g/cm3(Predicted)
- pka
- 11.86 · 11.86±0.46(Predicted)
Chemistry & industry
Suppliers1 total
ADVAN-ASYM[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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