anti-Benzo(g)chrysene-11,12-diol-13,14-oxide
Basic information
- CAS
119479-43-5- Standard SMILES
O[C@@H]1[C@@H]2O[C@@H]2c2c(ccc3c4ccccc4c4ccccc4c23)[C@H]1O- InChIKey
GZHHSQMUVHHNOY-MBDNFAEBSA-N- Molecular formula
- C22H16O3
- Average molar mass
- 328.4 g/mol
- Monoisotopic mass
- 328.10994437
Names & identifiers
- Preferred name
- anti-Benzo(g)chrysene-11,12-diol-13,14-oxide
- IUPAC
- (16R,18S,19S,20R)-17-oxahexacyclo[12.9.0.02,7.08,13.015,21.016,18]tricosa-1(14),2,4,6,8,10,12,15(21),22-nonaene-19,20-diol
- English name
- Anti-benzo(G)chrysene 11,12-dihydrodiol 13,14-epoxide
- Molecular formula
- C22H16O3
- Molecular weight
- 328.36064
Names & synonyms
119479-43-5anti-Benzo(g)chrysene-11,12-diol-13,14-oxide(+/-)-anti-Benzo(g)chrysene 11,12-dihydrodiol-13,14-epoxider-11,t-12-Dihydroxy-c-13,14-oxy-11,12,13,14-tetrahydrobenzo(g)chryseneBenzo(5,6)chryseno(3,4-b)oxirene-7,8-diol, 1,8,8a,9a-tetrahydro-, (7-alpha,8-beta,8a-alpha,9a-alpha)-(+-)-anti-Benzo(g)chrysene 11,12-dihydrodiol 13,14-epoxideDTXSID90922989(-)-anti-Benzo(g)chrysene-11,12-dihydrodiol-13,14-epoxide119479-45-77,8,8a,9a-Tetrahydrobenzo[5,6]chryseno[3,4-b]oxirene-7,8-diol(7R,8S,8aS,9aR)-7,8,8a,9a-tetrahydrobenzo[5,6]chryseno[3,4-b]oxirene-7,8-diolBenzo[5,6]chryseno[3,4-b]oxirene-7,8-diol, 7,8,8a,9a-tetrahydro-, (7R,8S,8aS,9aR)- (9CI)
Database identifiers
- CAS
119479-43-5、119479-45-7- PubChem CID
- 147464
- DTXSID
DTXSID90922989- Nikkaji
- J684.409J
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 53 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 535
Physicochemical properties
- Melting point
- 169 · 169-171 °C (decomp)
- Boiling point
- 645.3 · 645.3±55.0 °C(Predicted)
- Density
- 1.476 · 1.476±0.06 g/cm3(Predicted)
- pka
- 13.5 · 13.50±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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