Basic information
- CAS
71266-76-7- Standard SMILES
COc1ccc2c(c1OC)C(CC(=O)O)N1CCc3cc4c(cc3C1C2)OCO4- InChIKey
NIWLAEOTYMDPTG-UHFFFAOYSA-N- Molecular formula
- C22H23NO6
- Average molar mass
- 397.4 g/mol
- Monoisotopic mass
- 397.15253745
Names & identifiers
- Preferred name
- 8-Canadinylacetic acid
- IUPAC
- 2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-14-yl)acetic acid
Names & synonyms
NSC30546971266-76-78-Canadinylacetic acidDTXSID50316648NSC-305469(9,10-Dimethoxy-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-8-yl)acetic acid
Database identifiers
- CAS
71266-76-7- PubChem CID
- 328045
- DTXSID
DTXSID50316648
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 77.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 616
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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