Basic information
- CAS
133908-64-2- Standard SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)OC2COC3C(O)COC23)C1c1cccc([N+](=O)[O-])c1- InChIKey
XQPOVBCKDLLKDQ-UHFFFAOYSA-N- Molecular formula
- C22H24N2O9
- Average molar mass
- 460.4 g/mol
- Monoisotopic mass
- 460.14818035
Names & identifiers
- Preferred name
- D-Glucitol, 1,4:3,6-dianhydro-, 5-(methyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate)
- IUPAC
- 5-O-(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Names & synonyms
133908-64-2D-Glucitol, 1,4:3,6-dianhydro-, 5-(methyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate)RefChem:336489DTXSID609283371,4:3,6-Dianhydro-2-O-[5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]hexitol
Database identifiers
- CAS
133908-64-2- PubChem CID
- 3077181
- DTXSID
DTXSID60928337
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 149 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 893
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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