Basic information
- CAS
121104-88-9- Standard SMILES
Cc1ccc(C(=O)O[C@H]2[C@H](O)[C@H]3[C@@H](O)CCN3C[C@@H]2O)cc1- InChIKey
SMNSLKYEWQSBJL-VQJWOFKYSA-N- Molecular formula
- C16H21NO5
- Average molar mass
- 307.34 g/mol
- Monoisotopic mass
- 307.14197277
Names & identifiers
- Preferred name
- 7-O-(4-Methylbenzoyl)castanospermine
- IUPAC
- [(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 4-methylbenzoate
Names & synonyms
MDL 292707-O-(4-Methylbenzoyl)castanospermineMDL 29,270Castanospermine, 7-O-(4-methylbenzoyl)-121104-88-9Benzoic acid, 4-methyl-, octahydro-1,6,8-trihydroxy-7-indolizinyl ester, (1S-(1alpha,6beta,7alpha,8beta,8abeta))-7-O-deriv, CastanospermineSCHEMBL9119834DTXSID10153152[(1S,6S,7R,8R,8aR)-1,6,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] 4-methylbenzoate(1S,6S,7R,8R,8aR)-1,6,8-Trihydroxyoctahydroindolizin-7-yl 4-methylbenzoateBenzoic acid, 4-methyl-, octahydro-1,6,8-trihydroxy-7-indolizinyl ester, [1S-(1.alpha., 6.beta., 7.alpha., 8.beta., 8a .beta.)]-
Database identifiers
- CAS
121104-88-9- PubChem CID
- 3000231
- DTXSID
DTXSID10153152
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 90.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 409
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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