(1R,2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol
Basic information
- CAS
127592-29-4- Standard SMILES
O[C@@H]1[C@H](O)[C@@H](O)c2c(ccc3c2ccc2ccccc23)[C@H]1O- InChIKey
ZCFVVVKVNJPHDJ-VSZNYVQBSA-N- Molecular formula
- C18H16O4
- Average molar mass
- 296.3 g/mol
- Monoisotopic mass
- 296.10485899
Names & identifiers
- Preferred name
- (1R,2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol
- IUPAC
- (1R,2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol
- English name
- (1α,2β,3β,4α)-1,2,3,4-Tetrahydro-1,2,3,4-chrysenetetrol
- Molecular formula
- C18H16O4
- Molecular weight
- 296.32
Names & synonyms
127592-29-4(1R,2S,3R,4S)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol(1alpha,2beta,3beta,4alpha)-1,2,3,4-Tetrahydro-1,2,3,4-chrysenetetrol(1?,2?,3?,4?)-1,2,3,4-Tetrahydro-1,2,3,4-chrysenetetrolDTXSID909259151,2,3,4-Chrysenetetrol, 1,2,3,4-tetrahydro-, (1alpha,2beta,3beta,4alpha)-1,2,3,4-tetrahydrochrysene-1,2,3,4-tetrol(1α,2β,3β,4α)-1,2,3,4-Tetrahydro-1,2,3,4-chrysenetetrol(1S,2R,3S,4R)-rel-1,2,3,4-Tetrahydro-1,2,3,4-chrysenetetrol1,2,3,4-Chrysenetetrol, 1,2,3,4-tetrahydro-, (1R,2S,3R,4S)-rel-
Database identifiers
- CAS
127592-29-4- PubChem CID
- 180465
- DTXSID
DTXSID90925915
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 80.9 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 414
Physicochemical properties
- Boiling point
- 563 · 563.0±50.0 °C(Predicted)
- Density
- 1.539 · 1.539±0.06 g/cm3(Predicted)
- pka
- 13.26 · 13.26±0.70(Predicted)
Chemistry & industry
Applications
Uses(1α,2β,3β,4α)-1,2,3,4-tetrahydro-1,2,3,4-chrysenetetrol, has been identified to be the chrysenediol epoxide adduct in human hemoglobin.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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