syn-Phenanthrene-1,2-diol-3,4-epoxide
Basic information
- CAS
67694-87-5- Standard SMILES
O[C@@H]1[C@H]2O[C@H]2c2c(ccc3ccccc23)[C@H]1O- InChIKey
YMUIEZKBBVSZNE-ZOBORPQBSA-N- Molecular formula
- C14H12O3
- Average molar mass
- 228.24 g/mol
- Monoisotopic mass
- 228.07864424
Names & identifiers
- Preferred name
- syn-Phenanthrene-1,2-diol-3,4-epoxide
- IUPAC
- (11R,12S,13R,15S)-14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-11,12-diol
- English name
- syn-Phenanthrene-1,2-diol-3,4-epoxide
- Molecular formula
- C14H12O3
- Molecular weight
- 228.24
Names & synonyms
syn-Phenanthrene-1,2-diol-3,4-epoxide67694-87-5CCRIS 29681a-alpha,2-alpha,3-beta,9c-alpha-Tetrahydrophenanthro(3,4-b)oxirene-2,3-diolPhenanthro(3,4-b)oxirene-2,3-diol, 1a,2,3,9c-tetrahydro-, (1a-alpha,2-alpha,3-beta,9c-alpha)-DTXSID209870411a,2,3,9c-Tetrahydrophenanthro[3,4-b]oxirene-2,3-diol(1aR,2S,3R,9cS)-1a,2,3,9c-Tetrahydrophenanthro[3,4-b]oxirene-2,3-diolPhenanthro[4,3-b]oxirene-2,3-diol, 1a,2,3,9c-tetrahydro-, (1aR,2S,3R,9cS)-rel-
Database identifiers
- CAS
67694-87-5- PubChem CID
- 3036670
- DTXSID
DTXSID20987041
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 53 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 319
Physicochemical properties
- Boiling point
- 481 · 481.0±45.0 °C(Predicted)
- Density
- 1.48 · 1.480±0.06 g/cm3(Predicted)
- pka
- 13.41 · 13.41±0.40(Predicted)
- EWG's Food Scores
- 1 · 1
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Related reactions
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Compound notes
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