(9alpha,10beta,11beta,12alpha)Benzo(e)pyrene-9,10,11,12-tetrahydro-
Basic information
- CAS
70981-78-1- Standard SMILES
O[C@@H]1[C@H](O)[C@@H](O)c2c(c3cccc4ccc5cccc2c5c43)[C@H]1O- InChIKey
VHEFKCQFHQQVPJ-JVSBHGNQSA-N- Molecular formula
- C20H16O4
- Average molar mass
- 320.3 g/mol
- Monoisotopic mass
- 320.10485899
Names & identifiers
- Preferred name
- (9alpha,10beta,11beta,12alpha)Benzo(e)pyrene-9,10,11,12-tetrahydro-
- IUPAC
- (9R,10S,11R,12S)-9,10,11,12-tetrahydrobenzo[e]pyrene-9,10,11,12-tetrol
Names & synonyms
(9alpha,10beta,11beta,12alpha)benzo(e)pyrene-9,10,11,12-tetrahydro-70981-78-1Benzo(e)pyrene-9,10,11,12-tetrahydro-, (9alpha,10beta,11beta,12alpha)-
Database identifiers
- CAS
70981-78-1- PubChem CID
- 153295
- Nikkaji
- J376.256D
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 80.9 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 452
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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