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Basic information
- Standard SMILES
CC(C(=O)OCCc1ccccc1)c1ccc2c(c1)OCC1CCCCC1C2=O- InChIKey
KGSDHFPPZPTNJT-UHFFFAOYSA-N- Molecular formula
- C25H28O4
- Average molar mass
- 392.5 g/mol
- Monoisotopic mass
- 392.19875937
Names & identifiers
- Preferred name
- Phenethyl 2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxodibenz[b,e]oxepin-3-yl)propionate
- IUPAC
- 2-phenylethyl 2-(11-oxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzoxepin-3-yl)propanoate
Names & synonyms
SCHEMBL11251318KGSDHFPPZPTNJT-UHFFFAOYSA-NPhenethyl 2-(6,6a,7,8,9,10,10a,11-octahydro-11-oxodibenz[b,e]oxepin-3-yl)propionate
Database identifiers
- PubChem CID
- 12836635
Properties
Computed structural propertiesFilling in
- XLogP
- 5.6
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 567
Related reactions
1 records
Compound notes
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