Basic information
- CAS
64938-66-5- Standard SMILES
O[C@@H]1[C@@H]2O[C@@H]2c2c(ccc3c2ccc2ccccc23)[C@H]1O- InChIKey
KPTYXJLOWLVCMU-XDNAFOTISA-N- Molecular formula
- C18H14O3
- Average molar mass
- 278.3 g/mol
- Monoisotopic mass
- 278.0942943
Names & identifiers
- Preferred name
- Chrysenediol, 3,4-epoxy-1,2,3,4-tetrahydro-, (+)-(E)-
- IUPAC
- (3R,5S,6S,7R)-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
- English name
- (+/-)-ANTI-CHRYSENE-1,2-DIOL-3,4-EPOXIDE
- Molecular formula
- C18H14O3
- Molecular weight
- 278.3
Names & synonyms
64938-66-5NIOSH/GC2060000anti-1,2,3,4-Tetrahydrochrysene-1,2-diol-3,4-epoxideGC20600000r-1,t-2-Dihydroxy-t-3,4-oxy-1,2,3,4-tetrahydrochrysene(1-beta,2-alpha,2a-alpha,3a-alpha)-1,2,2a,3a-Tetrahydrochryseno(3,4-b)oxirene-1,2-diolChryseno(3,4-b)oxirene-1,2-diol, 1,2,2a,3a-tetrahydro-, (1-beta,2-alpha,2a-alpha,3a-alpha)-CCRIS 20335-17-05-00479 (Beilstein Handbook Reference)syn-Chrysene-1,2-diol 3,4-oxideanti-Chrysene-1,2-diol-3,4-epoxideBRN 4707048
Show more names
(+/-)-ANTI-CHRYSENE-1,2-DIOL-3,4-EPOXIDEChryseno[3,4-b]oxirene-1,2-diol, 1,2,2a,3a-tetrahydro-, (1R,2S,2aS,3aR)-rel-1-alpha,2-beta,2A-alpha,3A-alpha-1,2,2A,3A-Tetrahydrochryseno(3,4-B)oxirene-1,2-diol
Chrysenediol, 3,4-epoxy-1,2,3,4-tetrahydro-, (+)-(E)-anti-(+-)-Chrysene-trans-1,2-dihydrodiol-3,4-epoxide(Z)-1,2,2a,3a-Tetrahydrochryseno(3,4-b)oxirene-1,2-diol(-)-Chrysene-1-beta,2-alpha-diol-3-alpha,4-alpha-epoxide 2trans-1,2-Dihydroxy-anti-3,4-epoxy-1,2,3,4-tetrahydrochrysene1-alpha,2-beta,2a-alpha,3a-alpha-Tetrahydrochryseno(3,4-b)oxirene-1,2-diol(+-)-1-beta,2-alpha-Dihydroxy-3-alpha,4-alpha-epoxy-1,2,3,4-tetrahydrochrysene(1alpha,2beta,2aalpha,3aalpha)-1,2,2a,3a-Tetrahydrochryseno(3,4-b)oxirene-1,2-diol
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
- 222 · 222-224 °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)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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