Basic information
- CAS
63038-83-5- Standard SMILES
O[C@@H]1[C@@H]2O[C@@H]2c2cc3c(ccc4ccccc43)cc2[C@H]1O- InChIKey
QMVDCUCAPJTHNE-XDNAFOTISA-N- Molecular formula
- C18H14O3
- Average molar mass
- 278.3 g/mol
- Monoisotopic mass
- 278.0942943
Names & identifiers
- Preferred name
- 8,9-Dihydroxy-10,11-epoxy-8,9,10,11-tetrahydrobenz(a)anthracene
- IUPAC
- (4R,6S,7S,8R)-5-oxapentacyclo[9.8.0.03,9.04,6.014,19]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diol
- English name
- Benz(A)anthracene-8,9-diol-10,11-epoxide, anti
- Molecular formula
- C18H14O3
- Molecular weight
- 278.3
Names & synonyms
63038-83-5Benz(a)anthracene-8,9-diol-10,11-epoxide, antianti-(+/-)-Benz(a)anthracene-8,9-diol-10,11-oxide(4R,6S,7S,8R)-5-oxapentacyclo[9.8.0.03,9.04,6.014,19]nonadeca-1,3(9),10,12,14,16,18-heptaene-7,8-diolBenz(a)anthracene-8,9-diol-10,11-epoxide64937-40-28,9-Dihydroxy-10,11-epoxy-8,9,10,11-tetrahydrobenz(a)anthracene64598-83-0CCRIS 778BA-8,9-Diol 10,11-oxideBA 8,9-Diol-10,11-epoxide lBENZ[A]ANTHRACENE-8,9-DIOL-10,11-EPOXIDE
Show more names
Benz(A)anthracene, 8,9,10,11-tetrahydro-8,9-dihydroxy-10,11-epoxy-, syn-Benz(7,8)anthra(1,2-B)oxirene-2,3-diol, 1A,2,3,11B-tetrahydro-, (1ar,2R,3S,11bs)-rel-Benz(7,8)anthra(1,2-B)oxirene-2,3-diol, 1A,2,3,11B-tetrahydro-, (1aalpha,2beta,3alpha,11balpha)-
anti-(+-)-Benz(a)anthracene-trans-8,9-dihydrodiol-10,11-epoxider-8,t-9-Dihydroxy-t-10,11-oxy-8,9,10,11-tetrahydrobenz(a)anthracenesyn-8,9,10,11-Tetrahydro-8,9-dihydroxy-10,11-epoxybenz(a)anthracenetrans-8,9-Dihydroxy-anti-10,11-epoxy-7,8,9,10-tetrahydrobenz(a)anthracene(+,-)trans-8beta,9alphaDihydroxy-10alpha,11alpha-epoxy-8,9,10,11-tetrahydrobenz(a)anthracene(1aS,2S,3R,11bR)-1a,2,3,11b-Tetrahydrobenz[7,8]anthra[1,2-b]oxirene-2,3-diolBenz(a)anthracene, 8,9,10,11-tetrahydro-8-alpha,9-beta-dihydroxy-10-beta,11-beta-epoxy-Benz(a)anthracene, 8,9,10,11-tetrahydro-8-beta,9-alpha-dihydroxy-10-alpha,11-alpha-epoxy-, (E)-
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 53 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 425
Physicochemical properties
- Melting point
- 210 · 210-215 °C (decomp)
- Boiling point
- 567.5 · 567.5±50.0 °C(Predicted)
- Density
- 1.478 · 1.478±0.06 g/cm3(Predicted)
- pka
- 13.5 · 13.50±0.40(Predicted)
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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