Benzo(b)pyrene-11,12-diol, 4,5,11,12-tetrahydro-, Cis-
Basic information
- CAS
94850-13-2- Standard SMILES
O[C@@H]1c2c3c(cc4ccccc24)CCc2cccc(c2-3)[C@@H]1O- InChIKey
HMIVCMHHTXPQNY-VQTJNVASSA-N- Molecular formula
- C20H16O2
- Average molar mass
- 288.3 g/mol
- Monoisotopic mass
- 288.11502975
Names & identifiers
- Preferred name
- Benzo(b)pyrene-11,12-diol, 4,5,11,12-tetrahydro-, Cis-
- IUPAC
- (11R,12S)-4,5,11,12-tetrahydrobenzo[a]pyrene-11,12-diol
Names & synonyms
Benzo(b)pyrene-11,12-diol, 4,5,11,12-tetrahydro-, Cis-94850-13-2DTXSID80241656(11R,12S)-4,5,11,12-Tetrahydrobenzo(b)pyrene-11,12-diol(11r,12s)-4,5,11,12-tetrahydrobenzo[pqr]tetraphene-11,12-diol
Database identifiers
- CAS
94850-13-2- PubChem CID
- 186572
- DTXSID
DTXSID80241656
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 435
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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