Benz(a)anthracene-5,6-diol, 3-fluoro-5,6-dihydro-7,12-dimethyl-, trans-
Basic information
- CAS
80752-23-4- Standard SMILES
Cc1c2c(c(C)c3ccccc13)[C@H](O)[C@@H](O)c1cc(F)ccc1-2- InChIKey
VUMAJFMBUUERPG-PMACEKPBSA-N- Molecular formula
- C20H17FO2
- Average molar mass
- 308.3 g/mol
- Monoisotopic mass
- 308.12125794
Names & identifiers
- Preferred name
- Benz(a)anthracene-5,6-diol, 3-fluoro-5,6-dihydro-7,12-dimethyl-, trans-
- IUPAC
- (5S,6S)-3-fluoro-7,12-dimethyl-5,6-dihydrobenzo[a]anthracene-5,6-diol
Names & synonyms
80752-23-43-fluoro-7,12-dimethyl-5,6-dihydrotetraphene-5,6-diolBenz(a)anthracene-5,6-diol, 3-fluoro-5,6-dihydro-7,12-dimethyl-, trans-DTXSID301001466(5S,6S)-3-fluoro-7,12-dimethyl-5,6-dihydrotetraphene-5,6-diol
Database identifiers
- CAS
80752-23-4- PubChem CID
- 187263
- DTXSID
DTXSID301001466
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 441
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Compound notes
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