Basic information
- CAS
7597-82-2- Standard SMILES
CC1(C)OC2OC3C(CN)OC(c4ccccc4)OC3C2O1- InChIKey
WDJTYDGUYHVEBN-UHFFFAOYSA-N- Molecular formula
- C16H21NO5
- Average molar mass
- 307.34 g/mol
- Monoisotopic mass
- 307.14197277
Names & identifiers
- Preferred name
- (4,4-Dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methanamine
- IUPAC
- (4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methanamine
Names & synonyms
MLS0026083807597-82-2NSC42339CHEMBL1866073HMS3088C21NSC-42339SMR001527129
Database identifiers
- CAS
7597-82-2- PubChem CID
- 238136
- ChEMBL
CHEMBL1866073
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 72.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 411
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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