(7s,8r)-7,8-Dihydrobenzo[pqr]tetraphene-7,8,9-triol
Basic information
- CAS
68777-23-1- Standard SMILES
OC1=Cc2c(cc3ccc4cccc5ccc2c3c45)[C@H](O)[C@H]1O- InChIKey
WAMAFMBEEYFMLZ-PMACEKPBSA-N- Molecular formula
- C20H14O3
- Average molar mass
- 302.3 g/mol
- Monoisotopic mass
- 302.0942943
Names & identifiers
- Preferred name
- (7s,8r)-7,8-Dihydrobenzo[pqr]tetraphene-7,8,9-triol
- IUPAC
- (7S,8R)-7,8-dihydrobenzo[a]pyrene-7,8,9-triol
Names & synonyms
68777-23-1(7s,8r)-7,8-dihydrobenzo[pqr]tetraphene-7,8,9-triolBenzo(a)pyrene-7,8,9-triol, 7,8-dihydro-, trans-DTXSID109884867,8-Dihydrobenzo[pqr]tetraphene-7,8,9-triol
Database identifiers
- CAS
68777-23-1- PubChem CID
- 188076
- DTXSID
DTXSID10988486
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 515
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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