(+)-(3S,4S)-trans-3,4-Dihydro-3,4-dihydroxybenz(a)anthracene
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Basic information
- CAS
60967-89-7- Standard SMILES
O[C@H]1C=Cc2c(ccc3cc4ccccc4cc23)[C@@H]1O- InChIKey
KUBYVPFVNKJERF-ROUUACIJSA-N- Molecular formula
- C18H14O2
- Average molar mass
- 262.3 g/mol
- Monoisotopic mass
- 262.09937969
Names & identifiers
- Preferred name
- (+)-(3S,4S)-trans-3,4-Dihydro-3,4-dihydroxybenz(a)anthracene
- IUPAC
- (3S,4S)-3,4-dihydrobenzo[a]anthracene-3,4-diol
- English name
- (3S)-3,4-Dihydrobenzo[a]anthracene-3α,4β-diol
- Molecular formula
- C18H14O2
- Molecular weight
- 262.3
Names & synonyms
67335-43-7(+)-(3S,4S)-trans-3,4-Dihydro-3,4-dihydroxybenz(a)anthracene(+)-(3S,4S)trans Benz(a)anthracene-3,4-dihydrodiol(+)-(3S,4S)-trans-3,4-Dihydro-3,4-dihydroxybenzo(a)anthraceneBENZ(a)ANTHRACENE, 3,4-DIHYDRO-3,4-DIHYDROXY-, (E)-(+)-, (3S,4S)(3S)-3,4-Dihydrobenzo[a]anthracene-3α,4β-diol[3S,(+)]-3,4-Dihydrobenz[a]anthracene-3α,4β-diolBenz[a]anthracene-3,4-diol, 3,4-dihydro-, (3S,4S)-
Database identifiers
- CAS
60967-89-7、67335-43-7- PubChem CID
- 49805
- Nikkaji
- J86.109J
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 391
Physicochemical properties
- Boiling point
- 377.26 °C · 377.26°C (rough estimate)
- Density
- 1.2125 · 1.2125 (rough estimate)
- refractive index
- 1.549 · 1.5490 (estimate)
- pka
- 13.34 · 13.34±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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