2,4'a,5,9'-Tetrahydroxy-3'-(prop-2-en-1-yl)-4',4'a,5',6'-tetrahydro-1'H,7'aH-spiro[imidazole-4,7'-[4,12]methano[1]benzofuro[3,2-e]isoquinoline]
Basic information
- CAS
87872-71-7- Standard SMILES
C=CC[N+]1=CCC23c4c5ccc(O)c4O[C@H]2C2(CCC3(O)[C@@H]1C5)NC(=O)NC2=O- InChIKey
ZWSHRQVVGWJPQD-CRJBPUEESA-O- Molecular formula
- C21H22N3O5+
- Average molar mass
- 396.4 g/mol
- Monoisotopic mass
- 396.15594581
Names & identifiers
- Preferred name
- 2,4'a,5,9'-Tetrahydroxy-3'-(prop-2-en-1-yl)-4',4'a,5',6'-tetrahydro-1'H,7'aH-spiro[imidazole-4,7'-[4,12]methano[1]benzofuro[3,2-e]isoquinoline]
- IUPAC
- (4S,7aR)-4a,9-dihydroxy-3-prop-2-enylspiro[1,4,5,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,5'-imidazolidine]-2',4'-dione
Names & synonyms
DTXSID7010078282,4'a,5,9'-Tetrahydroxy-3'-(prop-2-en-1-yl)-4',4'a,5',6'-tetrahydro-1'H,7'aH-spiro[imidazole-4,7'-[4,12]methano[1]benzofuro[3,2-e]isoquinoline](4'S,7'aR)-2,4'a,5,9'-Tetrahydroxy-3'-(prop-2-en-1-yl)-4',4'a,5',6'-tetrahydro-1'H,7'aH-spiro[imidazole-4,7'-[4,12]methano[1]benzofuro[3,2-e]isoquinoline]
Database identifiers
- CAS
87872-71-7- PubChem CID
- 5487793
- DTXSID
DTXSID701007828
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 1
- Complexity
- 859
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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