3,4-Dihydroxy-3,4-dihydro-7-ethylbenz(a)anthracene
Basic information
- CAS
111876-20-1- Standard SMILES
CCc1c2ccccc2cc2c3c(ccc12)[C@H](O)[C@@H](O)C=C3- InChIKey
RWPZESDFTQDOHT-PMACEKPBSA-N- Molecular formula
- C20H18O2
- Average molar mass
- 290.4 g/mol
- Monoisotopic mass
- 290.13067981
Overview
structure given in first source; RN given refers to trans-isomer; RN for cpd without isomeric designation not available 9/88
Names & identifiers
- Preferred name
- 3,4-Dihydroxy-3,4-dihydro-7-ethylbenz(a)anthracene
- IUPAC
- (3S,4S)-7-ethyl-3,4-dihydrobenzo[a]anthracene-3,4-diol
- English name
- 3,4-dihydroxy-3,4-dihydro-7-ethylbenz(a)anthracene
- Molecular formula
- C20H18O2
- Molecular weight
- 290.36
Names & synonyms
EBAD111876-20-13,4-Dihydroxy-3,4-dihydro-7-ethylbenz(a)anthracene7-Ethyl-3,4-dihydrobenz(a)anthracene-3,4-diolRefChem:91130(3S,4S)-7-ethyl-3,4-dihydrobenzo[a]anthracene-3,4-diolSCHEMBL29509161DTXSID809205907-ethyl-3,4-dihydrotetraphene-3,4-diol(3S,4S)-7-ETHYL-3,4-DIHYDROTETRAPHENE-3,4-DIOLBenz(a)anthracene-3,4-diol, 7-ethyl-3,4-dihydro-, trans-Benz[a]anthracene-3,4-diol, 7-ethyl-3,4-dihydro-, trans- (9CI)
Database identifiers
- CAS
111876-20-1- PubChem CID
- 130693
- DTXSID
DTXSID80920590
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 431
Physicochemical properties
- Boiling point
- 537.9 · 537.9±50.0 °C(Predicted)
- Density
- 1.292 · 1.292±0.06 g/cm3(Predicted)
- pka
- 13.35 · 13.35±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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