Basic information
- CAS
80428-15-5- Standard SMILES
CC[NH+](CC)CCOC(=O)[C@@H]1Oc2ccccc2O[C@H]1c1ccccc1.O=C([O-])CC(CO)(C(=O)O)C(=O)O- InChIKey
WKVNPSWPCGOITH-CMXBXVFLSA-N- Molecular formula
- C27H33NO11
- Average molar mass
- 547.5 g/mol
- Monoisotopic mass
- 547.20536087
Names & identifiers
- Preferred name
- 1,4-Benzodioxan-2-carboxylic acid, 3-phenyl-, 2-(diethylamino)ethyl ester, citrate, (E)-
- IUPAC
- 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate;diethyl-[2-[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyethyl]azanium
Names & synonyms
1,4-Benzodioxan-2-carboxylic acid, 3-phenyl-, 2-(diethylamino)ethyl ester, citrate, (E)-RefChem:105316980428-15-5trans-3-Phenyl-1,4-benzodioxan-2-carboxylic acid 2-(diethylamino)ethyl ester citratetrans-2-(Diethylamino)ethyl 2,3-dihydro-3-phenyl-1,4-benzodioxin-2-carboxylate citrate
Database identifiers
- CAS
80428-15-5- PubChem CID
- 54570
Properties
Computed structural properties
- Topological polar surface area
- 184 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 12
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 658
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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