Basic information
- CAS
19231-15-3- Standard SMILES
O=C(OC1COC(n2c(=O)oc3cc([N+](=O)[O-])c([N+](=O)[O-])cc32)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1- InChIKey
KWAGFBZEGTZKIC-UHFFFAOYSA-N- Molecular formula
- C33H23N3O13
- Average molar mass
- 669.5 g/mol
- Monoisotopic mass
- 669.1230878
Names & identifiers
- Preferred name
- 5,6-Dinitro-3-(2,3,4-tri-o-benzoylpentopyranosyl)-1,3-benzoxazol-2(3h)-one
- IUPAC
- [4,5-dibenzoyloxy-6-(5,6-dinitro-2-oxo-1,3-benzoxazol-3-yl)oxan-3-yl] benzoate
Names & synonyms
19231-15-3NSC878505,6-dinitro-3-(2,3,4-tri-o-benzoylpentopyranosyl)-1,3-benzoxazol-2(3h)-oneDTXSID60293214NSC-87850
Database identifiers
- CAS
19231-15-3- PubChem CID
- 258643
- DTXSID
DTXSID60293214
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 209 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 10
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,250
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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