(-)-(1S,2R)-Epoxy-1,2,3,4-tetrahydrobenz(a)anthracene
Basic information
- CAS
89618-15-5- Standard SMILES
c1ccc2cc3c4c(ccc3cc2c1)CC[C@H]1O[C@@H]41- InChIKey
BPWAWXRCSBRVLU-UHFFFAOYSA-N- Molecular formula
- C18H14O
- Average molar mass
- 246.3 g/mol
- Monoisotopic mass
- 246.10446507
Names & identifiers
- Preferred name
- (-)-(1S,2R)-Epoxy-1,2,3,4-tetrahydrobenz(a)anthracene
- IUPAC
- (3S,5R)-4-oxapentacyclo[9.8.0.02,8.03,5.013,18]nonadeca-1(19),2(8),9,11,13,15,17-heptaene
- English name
- [1S,(-)]-1,2,3,4-Tetrahydro-1α,2α-epoxybenzo[a]anthracene
- Molecular formula
- C18H14O
- Molecular weight
- 246.3
Names & synonyms
NIOSH/CX3154100(-)-(1S,2R)-Epoxy-1,2,3,4-tetrahydrobenz(a)anthraceneCX31541000Benz(a)anthracene, 1,2,3,4-tetrahydro-1-alpha,2-alpha-epoxy-, (-)-89618-15-5(1aR-cis)-1a,2,3,11c-Tetrahydrobenzo(6,7)phenanthro(3,4-b)oxirene1a,2,3,11c-Tetrahydrobenzo(6,7)phenanthro(3,4-b)oxirene (1aR-cis)-Benzo(6,7)phenanthro(3,4-b)oxirene, 1a,2,3,11c-tetrahydro-, (1aR-cis)-[1S,(-)]-1,2,3,4-Tetrahydro-1α,2α-epoxybenzo[a]anthracene[1aR,(-)]-1aβ,2,3,11cβ-Tetrahydrobenzo[6,7]phenanthro[3,4-b]oxirene
Database identifiers
- CAS
89618-15-5- PubChem CID
- 150245
- Nikkaji
- J74.559F
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 12.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 365
Physicochemical properties
- Boiling point
- 460.261 · 460.261±14.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.268 · 1.268±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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