2-[(1R,4aR,8aR)-7-methoxy-8a-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid
Basic information
- CAS
104199-15-7- Standard SMILES
COC1=CC(=O)[C@@H]2CC=C[C@@H](CC(=O)O)[C@@]2(C)C1=O- InChIKey
RICGRVKVEBJEKK-UINNMSKDSA-N- Molecular formula
- C14H16O5
- Average molar mass
- 264.27 g/mol
- Monoisotopic mass
- 264.09977361
Names & identifiers
- Preferred name
- 2-[(1R,4aR,8aR)-7-methoxy-8a-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid
- IUPAC
- 2-[(1R,4aR,8aR)-7-methoxy-8a-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid
Names & synonyms
104199-15-71-Naphthaleneacetic acid, 1,4,4a,5,8,8a-hexahydro-7-methoxy-8a-methyl-5,8-dioxo-, (1alpha,4aalpha,8abeta)-
Database identifiers
- CAS
104199-15-7- PubChem CID
- 190776
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 502
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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