Basic information
- CAS
64598-80-7- Standard SMILES
O[C@H]1c2ccc3cc4ccccc4cc3c2[C@@H]2OC2[C@@H]1O- InChIKey
JNQSJMYLVFOQBK-KTGAGVNESA-N- Molecular formula
- C18H14O3
- Average molar mass
- 278.3 g/mol
- Monoisotopic mass
- 278.0942943
Names & identifiers
- Preferred name
- (+-)-(1R,2S,3R,4R)-3,4-Dihydro-3,4-dihydroxy-1,2-epoxybenz(a)anthracene
- IUPAC
- (3S,6R,7S)-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
Names & synonyms
syn-(+/-)-Benz(a)anthracene-3,4-diol-1,2-oxide64598-80-7(+-)-(1R,2S,3R,4R)-3,4-Dihydro-3,4-dihydroxy-1,2-epoxybenz(a)anthraceneBA 3,4-Diol-1,2-epoxide lBA 3,4-Diol-1,2-epoxide-2Benz(a)anthracene 3,4-diol-1,2-epoxide-2(+-)-3-alpha,4-beta-Dihydroxy-1-alpha,2-alpha-epoxy-1,2,3,4-tetrahydrobenz(a)anthraceneBenz(a)anthracene, 1,2,3,4-tetrahydro-3-alpha,4-beta-dihydroxy-1-alpha,2-alpha-epoxy-, (E)-
Database identifiers
- CAS
64598-80-7- PubChem CID
- 47441
Properties
Computed structural properties
- XLogP
- 2
- 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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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