Basic information
- CAS
66212-60-0- Standard SMILES
O[C@@H]1[C@H]2O[C@H]2c2cc3ccc4cccc5ccc(c2[C@H]1O)c3c45- InChIKey
VAHKPYXMVVSHGS-FUMNGEBKSA-N- Molecular formula
- C20H14O3
- Average molar mass
- 302.3 g/mol
- Monoisotopic mass
- 302.0942943
Names & identifiers
- Preferred name
- Benzo(a)pyrene-9,10-diol-7,8-epoxide, syn
- IUPAC
- (3R,4S,5R,7S)-6-oxahexacyclo[11.6.2.02,8.05,7.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-3,4-diol
Names & synonyms
Benzo(a)pyrene-9,10-diol-7,8-epoxide, syn66212-60-09-beta,10-alpha-Dihydroxy-7-alpha,8-alpha-epoxy-7,8,9,10-tetrahydrobenzo(a)pyreneBenzo(a)pyrene, 7,8,9,10-tetrahydro-9-beta,10-alpha-dihydroxy-7-alpha,8-alpha-epoxy-DTXSID201031747syn-Benzo(a)pyrene-9,10-diol-7,8-epoxide
Database identifiers
- CAS
66212-60-0- PubChem CID
- 47865
- DTXSID
DTXSID201031747
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 53 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 507
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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