(4S,5S)-7-Methyl-4,5-dihydrobenzo(a)pyrene-4,5-diol
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Basic information
- CAS
79427-43-3- Standard SMILES
Cc1cccc2c1cc1c3c2ccc2cccc(c23)[C@H](O)[C@H]1O- InChIKey
NITSBVABFXWELN-SFTDATJTSA-N- Molecular formula
- C21H16O2
- Average molar mass
- 300.3 g/mol
- Monoisotopic mass
- 300.11502975
Names & identifiers
- Preferred name
- (4S,5S)-7-Methyl-4,5-dihydrobenzo(a)pyrene-4,5-diol
- IUPAC
- (4S,5S)-7-methyl-4,5-dihydrobenzo[a]pyrene-4,5-diol
- English name
- Benzo(A)pyrene-4,5-diol, 7-methyl-4,5-dihydro-, (4S,5S)-
- Molecular formula
- C21H16O2
- Molecular weight
- 300.35054
Names & synonyms
79427-43-3(4S,5S)-7-Methyl-4,5-dihydrobenzo(a)pyrene-4,5-diolBenzo(a)pyrene-4,5-diol, 4,5-dihydro-7-methyl-, trans-Benzo(a)pyrene-4,5-diol, 4,5-dihydro-7-methyl-, trans-(-)-86555-42-2Benzo(A)pyrene-4,5-diol, 7-methyl-4,5-dihydro-, (4S,5S)-
Database identifiers
- CAS
79427-43-3、86555-42-2- PubChem CID
- 186357
Properties
Computed structural propertiesFilling in
- XLogP
- 4.1
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 463
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Compound notes
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