Benzo(a)pyren-6-ol, 7,8-dihydro-, acetate
Basic information
- CAS
56288-58-5- Standard SMILES
CC(=O)Oc1c2c(c3ccc4cccc5ccc1c3c45)C=CCC2- InChIKey
KPYQUKDJSXYZJP-UHFFFAOYSA-N- Molecular formula
- C22H16O2
- Average molar mass
- 312.4 g/mol
- Monoisotopic mass
- 312.11502975
Names & identifiers
- Preferred name
- Benzo(a)pyren-6-ol, 7,8-dihydro-, acetate
- IUPAC
- 7,8-dihydrobenzo[b]pyren-6-yl acetate
Names & synonyms
Benzo(a)pyren-6-ol, 7,8-dihydro-, acetate56288-58-56-Acetoxy-7,8-dihydrobenzopyrene7,8-dihydrobenzo[pqr]tetraphen-6-yl acetateDTXSID70204831
Database identifiers
- CAS
56288-58-5- PubChem CID
- 187899
- DTXSID
DTXSID70204831
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 538
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…