(1S,3S,4S,5aS,9S,9aR)-1,4,5,8,9,9a-Hexahydro-3,9-dimethyl-8-oxo-3H-1,4:3,5a-dimethano-2-benzoxepin-9-propanoic acid
Basic information
- CAS
1023284-62-9- Standard SMILES
C[C@]12CC34C=CC(=O)[C@@](C)(CCC(=O)O)[C@@H]3[C@H](C[C@@H]1C4)O2- InChIKey
RQCNJFMDDXEKEP-TXRYHVJPSA-N- Molecular formula
- C17H22O4
- Average molar mass
- 290.4 g/mol
- Monoisotopic mass
- 290.15180918
Overview
See also: Platensic Acid (annotation moved to).
Names & identifiers
- Preferred name
- (1S,3S,4S,5aS,9S,9aR)-1,4,5,8,9,9a-Hexahydro-3,9-dimethyl-8-oxo-3H-1,4:3,5a-dimethano-2-benzoxepin-9-propanoic acid
- IUPAC
- 3-[(5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoic acid
Names & synonyms
DTXSID501106559(1S,3S,4S,5aS,9S,9aR)-1,4,5,8,9,9a-Hexahydro-3,9-dimethyl-8-oxo-3H-1,4:3,5a-dimethano-2-benzoxepin-9-propanoic acid1023284-62-9
Database identifiers
- CAS
1023284-62-9- PubChem CID
- 165367231
- DTXSID
DTXSID501106559
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 567
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…